6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C38H49ClN6O5 — CID 175232619

IUPAC6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCCCN(CCCC)C(=O)c1nn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)c(C)c1Cl
InChIInChI=1S/C38H49ClN6O5/c1-4-6-13-42(14-7-5-2)37(47)35-34(39)26(3)45(40-35)33-22-28-12-15-43(38(48)49)23-30(28)21-32(33)36(46)44-24-29-11-9-8-10-27(29)20-31(44)25-41-16-18-50-19-17-41/h8-11,21-22,31H,4-7,12-20,23-25H2,1-3H3,(H,48,49)/t31-/m0/s1
InChIKeyYPLXSRDLLYOWND-HKBQPEDESA-N
MW705.30 g/mol
LogP5.81
Rot. Bonds11

About 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175232619) has the molecular formula C38H49ClN6O5 and a molecular weight of 705.30 g/mol. Its IUPAC name is 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175232619
Molecular FormulaC38H49ClN6O5
Molecular Weight705.30 g/mol
Exact Mass704.35
IUPAC Name6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCCCN(CCCC)C(=O)c1nn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)c(C)c1Cl
InChIInChI=1S/C38H49ClN6O5/c1-4-6-13-42(14-7-5-2)37(47)35-34(39)26(3)45(40-35)33-22-28-12-15-43(38(48)49)23-30(28)21-32(33)36(46)44-24-29-11-9-8-10-27(29)20-31(44)25-41-16-18-50-19-17-41/h8-11,21-22,31H,4-7,12-20,23-25H2,1-3H3,(H,48,49)/t31-/m0/s1
InChIKeyYPLXSRDLLYOWND-HKBQPEDESA-N
XLogP5.81
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.30
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

phenyl 6-[4-(dibutylcarbamoyl)-1-(2-hydroxyethyl)-5-methylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453380
N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
CID 70694218
(4-methylphenyl) 6-[4-(dibutylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453614
6-[4-(diphenylcarbamoyl)-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232509
N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
CID 121453713
phenyl 6-[2,3-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453884
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062622
1-[6-bromo-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 121453617
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692161
N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 121453322
N,N-dibutyl-4-chloro-1-[4-[(3,7-dibromo-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 90123478
6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232599

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175232619) is 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCCCN(CCCC)C(=O)c1nn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)c(C)c1Cl.
What is the InChIKey of 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YPLXSRDLLYOWND-HKBQPEDESA-N. The full InChI is InChI=1S/C38H49ClN6O5/c1-4-6-13-42(14-7-5-2)37(47)35-34(39)26(3)45(40-35)33-22-28-12-15-43(38(48)49)23-30(28)21-32(33)36(46)44-24-29-11-9-8-10-27(29)20-31(44)25-41-16-18-50-19-17-41/h8-11,21-22,31H,4-7,12-20,23-25H2,1-3H3,(H,48,49)/t31-/m0/s1.
What are the key properties of 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 705.30 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175232619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).