N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C121H142N18O13 — CID 158557829

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3nc(-c4ccccc4)oc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H48N6O5.C41H51N5O4.C38H43N7O4/c1-5-7-20-46(21-8-6-2)42(52)37-22-28(3)48(45-37)38-19-18-33(43-39(50)25-36-29(4)53-40(44-36)30-14-10-9-11-15-30)24-35(38)41(51)47-26-32-17-13-12-16-31(32)23-34(47)27-49;1-5-8-22-44(23-9-6-2)41(50)37-24-29(4)46(43-37)38-21-20-33(42-39(48)35(15-7-3)30-16-11-10-12-17-30)26-36(38)40(49)45-27-32-19-14-13-18-31(32)25-34(45)28-47;1-4-6-17-43(18-7-5-2)38(49)33-21-26(3)45(41-33)34-14-13-29(40-36(47)31-15-20-42-19-10-16-39-35(31)42)23-32(34)37(48)44-24-28-12-9-8-11-27(28)22-30(44)25-46/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);10-14,16-21,24,26,34-35,47H,5-9,15,22-23,25,27-28H2,1-4H3,(H,42,48);8-16,19-21,23,30,46H,4-7,17-18,22,24-25H2,1-3H3,(H,40,47)/t34-;34-,35?;30-/m000/s1
InChIKeyHQMVFBRJBJHUOF-PXVJMMRBSA-N
MW2056.58 g/mol
LogP19.91
Rot. Bonds41

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158557829) has the molecular formula C121H142N18O13 and a molecular weight of 2056.58 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158557829
Molecular FormulaC121H142N18O13
Molecular Weight2056.58 g/mol
Exact Mass2055.10
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3nc(-c4ccccc4)oc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H48N6O5.C41H51N5O4.C38H43N7O4/c1-5-7-20-46(21-8-6-2)42(52)37-22-28(3)48(45-37)38-19-18-33(43-39(50)25-36-29(4)53-40(44-36)30-14-10-9-11-15-30)24-35(38)41(51)47-26-32-17-13-12-16-31(32)23-34(47)27-49;1-5-8-22-44(23-9-6-2)41(50)37-24-29(4)46(43-37)38-21-20-33(42-39(48)35(15-7-3)30-16-11-10-12-17-30)26-36(38)40(49)45-27-32-19-14-13-18-31(32)25-34(45)28-47;1-4-6-17-43(18-7-5-2)38(49)33-21-26(3)45(41-33)34-14-13-29(40-36(47)31-15-20-42-19-10-16-39-35(31)42)23-32(34)37(48)44-24-28-12-9-8-11-27(28)22-30(44)25-46/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);10-14,16-21,24,26,34-35,47H,5-9,15,22-23,25,27-28H2,1-4H3,(H,42,48);8-16,19-21,23,30,46H,4-7,17-18,22,24-25H2,1-3H3,(H,40,47)/t34-;34-,35?;30-/m000/s1
InChIKeyHQMVFBRJBJHUOF-PXVJMMRBSA-N
XLogP19.91
TPSA366.64 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.58
LogP ≤ 519.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158646025
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159527621
(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;bis([(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone);[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone
CID 160703973
CID 160969474
CID 160969474
2-(benzylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;2-(2-hydroxyethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide;2-(5-hydroxypentylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;2-(2-morpholin-4-ylethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 161017932
N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 161824599
[(2S)-2-[(5-ethylpyrimidin-2-yl)oxymethyl]pyrrolidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S)-2-[(5-ethylpyrimidin-2-yl)oxymethyl]pyrrolidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;methane;[(2S)-2-[(5-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S)-2-[(5-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-[(2S)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 167626177
(2S,4R)-1-[(2S)-2-[7-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976538
N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310746
N-[2-[4-[[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155449367
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157072858

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 158557829) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3nc(-c4ccccc4)oc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccn4cccnc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HQMVFBRJBJHUOF-PXVJMMRBSA-N. The full InChI is InChI=1S/C42H48N6O5.C41H51N5O4.C38H43N7O4/c1-5-7-20-46(21-8-6-2)42(52)37-22-28(3)48(45-37)38-19-18-33(43-39(50)25-36-29(4)53-40(44-36)30-14-10-9-11-15-30)24-35(38)41(51)47-26-32-17-13-12-16-31(32)23-34(47)27-49;1-5-8-22-44(23-9-6-2)41(50)37-24-29(4)46(43-37)38-21-20-33(42-39(48)35(15-7-3)30-16-11-10-12-17-30)26-36(38)40(49)45-27-32-19-14-13-18-31(32)25-34(45)28-47;1-4-6-17-43(18-7-5-2)38(49)33-21-26(3)45(41-33)34-14-13-29(40-36(47)31-15-20-42-19-10-16-39-35(31)42)23-32(34)37(48)44-24-28-12-9-8-11-27(28)22-30(44)25-46/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);10-14,16-21,24,26,34-35,47H,5-9,15,22-23,25,27-28H2,1-4H3,(H,42,48);8-16,19-21,23,30,46H,4-7,17-18,22,24-25H2,1-3H3,(H,40,47)/t34-;34-,35?;30-/m000/s1.
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2056.58 g/mol, XLogP of 19.91, 41 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(2-phenylpentanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158557829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).