N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide

C41H48N6O6 — CID 123774602

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H48N6O6/c1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48/h10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49)
InChIKeyWIJJSXPMMNVCEV-UHFFFAOYSA-N
MW720.87 g/mol
LogP6.53
Rot. Bonds14

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide (PubChem CID 123774602) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide
PubChem CID123774602
Molecular FormulaC41H48N6O6
Molecular Weight720.87 g/mol
Exact Mass720.36
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H48N6O6/c1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48/h10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49)
InChIKeyWIJJSXPMMNVCEV-UHFFFAOYSA-N
XLogP6.53
TPSA142.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

US9765056, Example 135
CID 90645963
N-[1-[(2-ethylphenyl)methyl]-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44214315
US9765056, Example 134
CID 121363028
1-(2,3-dimethoxyphenyl)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45190684
methyl 3-[({1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}acetyl)amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 4918063
(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 53864089
N-[6,7-dimethoxy-2-oxo-1-(pyridin-2-ylmethyl)-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 53908886
(4R)-N-[(3R)-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 54058407
(4R)-N-[6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 54058408
(4R)-N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
CID 54196382
N-(1-benzyl-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl)-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
CID 54196383
N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 54400029

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide (CID 123774602) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide?
The InChIKey is WIJJSXPMMNVCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O6/c1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48/h10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49).
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 720.87 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 123774602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).