N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C112H134FN13O11 — CID 158301698

IUPACN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O4.C37H43FN4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(41)25-43;1-5-7-17-40(18-8-6-2)37(45)34-20-26(4)42(39-34)35-16-14-29(28-13-15-33(38)25(3)19-28)22-32(35)36(44)41-23-30-12-10-9-11-27(30)21-31(41)24-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3;9-16,19-20,22,31,43H,5-8,17-18,21,23-24H2,1-4H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t32-;2*31-/m000/s1
InChIKeyGMONMCMISGCVHM-JGBKVSLBSA-N
MW1857.38 g/mol
LogP19.91
Rot. Bonds36

About N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158301698) has the molecular formula C112H134FN13O11 and a molecular weight of 1857.38 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158301698
Molecular FormulaC112H134FN13O11
Molecular Weight1857.38 g/mol
Exact Mass1856.03
IUPAC NameN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O4.C37H43FN4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(41)25-43;1-5-7-17-40(18-8-6-2)37(45)34-20-26(4)42(39-34)35-16-14-29(28-13-15-33(38)25(3)19-28)22-32(35)36(44)41-23-30-12-10-9-11-27(30)21-31(41)24-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3;9-16,19-20,22,31,43H,5-8,17-18,21,23-24H2,1-4H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t32-;2*31-/m000/s1
InChIKeyGMONMCMISGCVHM-JGBKVSLBSA-N
XLogP19.91
TPSA267.36 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001857.38
LogP ≤ 519.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

6-[[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-methoxyphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyrazol-1-ylphenyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 158752319
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-(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-[(2-fluorophenyl)methyl]-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-methylpyrazole-3-carboxamide;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-methyl-N-[(2-methylphenyl)methyl]pyrazole-3-carboxamide;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[(3S)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(3R)-3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 167707132
N-[1-(difluoromethyl)pyrazol-4-yl]-5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 169157039
US20250179047, Example 197
CID 169157122
N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
CID 169157130
US20250179047, Example 211
CID 169157151
N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
CID 169157164
US20250179047, Example 190
CID 169157177
US20250179047, Example 225
CID 169157198
US20250179047, Example 200
CID 169157225

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 158301698) is N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is GMONMCMISGCVHM-JGBKVSLBSA-N. The full InChI is InChI=1S/C38H46N4O4.C37H43FN4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(41)25-43;1-5-7-17-40(18-8-6-2)37(45)34-20-26(4)42(39-34)35-16-14-29(28-13-15-33(38)25(3)19-28)22-32(35)36(44)41-23-30-12-10-9-11-27(30)21-31(41)24-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3;9-16,19-20,22,31,43H,5-8,17-18,21,23-24H2,1-4H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t32-;2*31-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1857.38 g/mol, XLogP of 19.91, 36 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(4-fluoro-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158301698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).