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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C120H140N18O14 — CID 159900641

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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)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/C43H48N6O5.C40H48N6O5.C37H44N6O4/c1-4-6-21-46(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;1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44/h8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45)/t35-;32-,33?;31-/m000/s1
InChIKeyNVXIKTDSRPQDSC-XBZZFLGESA-N
MW2058.55 g/mol
LogP16.98
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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159900641) has the molecular formula C120H140N18O14 and a molecular weight of 2058.55 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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159900641
Molecular FormulaC120H140N18O14
Molecular Weight2058.55 g/mol
Exact Mass2057.08
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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)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/C43H48N6O5.C40H48N6O5.C37H44N6O4/c1-4-6-21-46(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;1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44/h8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45)/t35-;32-,33?;31-/m000/s1
InChIKeyNVXIKTDSRPQDSC-XBZZFLGESA-N
XLogP16.98
TPSA401.29 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.55
LogP ≤ 516.98
H-Bond Donors ≤ 57
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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159900641) 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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NVXIKTDSRPQDSC-XBZZFLGESA-N. The full InChI is InChI=1S/C43H48N6O5.C40H48N6O5.C37H44N6O4/c1-4-6-21-46(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;1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44/h8-20,23-24,26,35,50H,4-7,21-22,25,27-29H2,1-3H3,(H,44,51);8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45)/t35-;32-,33?;31-/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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2058.55 g/mol, XLogP of 16.98, 42 rotatable bonds, 7 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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159900641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).