N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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

C80H92N14O9 — CID 160567957

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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
SMILESCCCCN(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)c3nn(C)c4ncccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H48N6O5.C38H44N8O4/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;1-5-7-18-44(19-8-6-2)38(50)32-20-25(3)46(41-32)33-16-15-28(40-36(48)34-30-14-11-17-39-35(30)43(4)42-34)22-31(33)37(49)45-23-27-13-10-9-12-26(27)21-29(45)24-47/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);9-17,20,22,29,47H,5-8,18-19,21,23-24H2,1-4H3,(H,40,48)/t34-;29-/m00/s1
InChIKeyRAECDKOAJRJSHG-SAUGLJJISA-N
MW1393.70 g/mol
LogP12.24
Rot. Bonds26

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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 (PubChem CID 160567957) has the molecular formula C80H92N14O9 and a molecular weight of 1393.70 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]-1-methylpyrazolo[5,4-b]pyridine-3-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.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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
PubChem CID160567957
Molecular FormulaC80H92N14O9
Molecular Weight1393.70 g/mol
Exact Mass1392.72
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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
SMILESCCCCN(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)c3nn(C)c4ncccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H48N6O5.C38H44N8O4/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;1-5-7-18-44(19-8-6-2)38(50)32-20-25(3)46(41-32)33-16-15-28(40-36(48)34-30-14-11-17-39-35(30)43(4)42-34)22-31(33)37(49)45-23-27-13-10-9-12-26(27)21-29(45)24-47/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);9-17,20,22,29,47H,5-8,18-19,21,23-24H2,1-4H3,(H,40,48)/t34-;29-/m00/s1
InChIKeyRAECDKOAJRJSHG-SAUGLJJISA-N
XLogP12.24
TPSA272.28 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.70
LogP ≤ 512.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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 with MolForge

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Related Compounds

4-((2-(2-(2-(2-(4-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 155358332
4-[2-[2-[2-[2-[4-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 147324330
(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912177
CID 160969474
CID 160969474
N-[1-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]butanoyl]phenyl]-3-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 161837034
N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537415
1-O-benzyl 3-O-methyl (3S)-4-[(2S,4S)-1-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-4-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butyl]indazol-4-yl]phenoxy]pyrrolidine-2-carbonyl]piperazine-1,3-dicarboxylate
CID 176256503
4-[2-[2-[2-[4-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 147563278
4-[2-[2-[2-[2-[2-[5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 147849369
4-[2-[2-[2-[2-[2-[4-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 149560076
4-[2-[2-[4-[4-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153515829
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

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]-1-methylpyrazolo[5,4-b]pyridine-3-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?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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 (CID 160567957) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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.
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]-1-methylpyrazolo[5,4-b]pyridine-3-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?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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 is 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)c3nn(C)c4ncccc34)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]-1-methylpyrazolo[5,4-b]pyridine-3-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?
The InChIKey is RAECDKOAJRJSHG-SAUGLJJISA-N. The full InChI is InChI=1S/C42H48N6O5.C38H44N8O4/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;1-5-7-18-44(19-8-6-2)38(50)32-20-25(3)46(41-32)33-16-15-28(40-36(48)34-30-14-11-17-39-35(30)43(4)42-34)22-31(33)37(49)45-23-27-13-10-9-12-26(27)21-29(45)24-47/h9-19,22,24,34,49H,5-8,20-21,23,25-27H2,1-4H3,(H,43,50);9-17,20,22,29,47H,5-8,18-19,21,23-24H2,1-4H3,(H,40,48)/t34-;29-/m00/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]-1-methylpyrazolo[5,4-b]pyridine-3-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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylpyrazolo[5,4-b]pyridine-3-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 has a molecular weight of 1393.70 g/mol, XLogP of 12.24, 26 rotatable bonds, 4 hydrogen bond donors, and 17 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]-1-methylpyrazolo[5,4-b]pyridine-3-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 is sourced from PubChem (CID 160567957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).