6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C45H59N5O4S — CID 175232534

IUPAC6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCCCc1c(CCCC)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(S(=O)(=O)N(C)c2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C45H59N5O4S/c1-6-8-19-40-33(3)46(4)44(41(40)20-9-7-2)42-28-35-21-22-49(55(52,53)47(5)38-17-11-10-12-18-38)30-37(35)29-43(42)45(51)50-31-36-16-14-13-15-34(36)27-39(50)32-48-23-25-54-26-24-48/h10-18,28-29,39H,6-9,19-27,30-32H2,1-5H3/t39-/m0/s1
InChIKeyAIUGPSATJODRIM-KDXMTYKHSA-N
MW766.07 g/mol
LogP7.32
Rot. Bonds13

About 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 175232534) has the molecular formula C45H59N5O4S and a molecular weight of 766.07 g/mol. Its IUPAC name is 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID175232534
Molecular FormulaC45H59N5O4S
Molecular Weight766.07 g/mol
Exact Mass765.43
IUPAC Name6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCCCc1c(CCCC)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(S(=O)(=O)N(C)c2ccccc2)CC3)n(C)c1C
InChIInChI=1S/C45H59N5O4S/c1-6-8-19-40-33(3)46(4)44(41(40)20-9-7-2)42-28-35-21-22-49(55(52,53)47(5)38-17-11-10-12-18-38)30-37(35)29-43(42)45(51)50-31-36-16-14-13-15-34(36)27-39(50)32-48-23-25-54-26-24-48/h10-18,28-29,39H,6-9,19-27,30-32H2,1-5H3/t39-/m0/s1
InChIKeyAIUGPSATJODRIM-KDXMTYKHSA-N
XLogP7.32
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.07
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

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Related Compounds

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
1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide
CID 121453988
3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453885
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
2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
CID 175232608
(2-hydroxyphenyl) 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453234
1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone;formamide
CID 175232521
2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
CID 175232546
1-[6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]ethanone
CID 175232540
(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
[2-(dimethylamino)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453384
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 175232534) is 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CCCCc1c(CCCC)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(S(=O)(=O)N(C)c2ccccc2)CC3)n(C)c1C.
What is the InChIKey of 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is AIUGPSATJODRIM-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H59N5O4S/c1-6-8-19-40-33(3)46(4)44(41(40)20-9-7-2)42-28-35-21-22-49(55(52,53)47(5)38-17-11-10-12-18-38)30-37(35)29-43(42)45(51)50-31-36-16-14-13-15-34(36)27-39(50)32-48-23-25-54-26-24-48/h10-18,28-29,39H,6-9,19-27,30-32H2,1-5H3/t39-/m0/s1.
What are the key properties of 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 766.07 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dibutyl-1,5-dimethylpyrrol-2-yl)-N-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 175232534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).