1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C129H149N17O15 — CID 158081074

IUPAC1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccn(Cc4ccccc4)c3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H52N6O6.C43H48N6O5.C43H49N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-4-6-21-46(22-7-5-2)43(54)38-24-30(3)49(45-38)39-20-19-34(26-37(39)42(53)48-28-33-17-12-11-16-32(33)25-35(48)29-50)44-40(51)36-18-13-23-47(41(36)52)27-31-14-9-8-10-15-31;1-5-7-21-46(22-8-6-2)43(52)39-23-29(3)48(45-39)40-20-19-36(44-41(50)30(4)32-18-17-31-13-9-10-14-33(31)24-32)26-38(40)42(51)47-27-35-16-12-11-15-34(35)25-37(47)28-49/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);9-20,23-24,26,30,37,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t32?,35-;35-;30?,37-/m000/s1
InChIKeyFMYPWUSBPIZZJT-UJPDIMQCSA-N
MW2177.71 g/mol
LogP20.10
Rot. Bonds42

About 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158081074) has the molecular formula C129H149N17O15 and a molecular weight of 2177.71 g/mol. Its IUPAC name is 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158081074
Molecular FormulaC129H149N17O15
Molecular Weight2177.71 g/mol
Exact Mass2176.14
IUPAC Name1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccn(Cc4ccccc4)c3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H52N6O6.C43H48N6O5.C43H49N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-4-6-21-46(22-7-5-2)43(54)38-24-30(3)49(45-38)39-20-19-34(26-37(39)42(53)48-28-33-17-12-11-16-32(33)25-35(48)29-50)44-40(51)36-18-13-23-47(41(36)52)27-31-14-9-8-10-15-31;1-5-7-21-46(22-8-6-2)43(52)39-23-29(3)48(45-39)40-20-19-36(44-41(50)30(4)32-18-17-31-13-9-10-14-33(31)24-32)26-38(40)42(51)47-27-35-16-12-11-15-34(35)25-37(47)28-49/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);9-20,23-24,26,30,37,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t32?,35-;35-;30?,37-/m000/s1
InChIKeyFMYPWUSBPIZZJT-UJPDIMQCSA-N
XLogP20.10
TPSA374.85 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002177.71
LogP ≤ 520.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157322512
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158904022
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159443383
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 161203880
N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-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-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 161421483
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610741
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611538
N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611678
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612587
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612588
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132531
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132745

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 158081074) is 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccn(Cc4ccccc4)c3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FMYPWUSBPIZZJT-UJPDIMQCSA-N. The full InChI is InChI=1S/C43H52N6O6.C43H48N6O5.C43H49N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-4-6-21-46(22-7-5-2)43(54)38-24-30(3)49(45-38)39-20-19-34(26-37(39)42(53)48-28-33-17-12-11-16-32(33)25-35(48)29-50)44-40(51)36-18-13-23-47(41(36)52)27-31-14-9-8-10-15-31;1-5-7-21-46(22-8-6-2)43(52)39-23-29(3)48(45-39)40-20-19-36(44-41(50)30(4)32-18-17-31-13-9-10-14-33(31)24-32)26-38(40)42(51)47-27-35-16-12-11-15-34(35)25-37(47)28-49/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);9-20,23-24,26,30,37,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t32?,35-;35-;30?,37-/m000/s1.
What are the key properties of 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2177.71 g/mol, XLogP of 20.10, 42 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-oxopyridine-3-carboxamide;N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-(2-naphthalen-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158081074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).