5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine

C42H45ClN4O5 — CID 168969767

IUPAC5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine
SMILESCN1CCOCC1.COc1cc(C(=O)N2CCc3ccccc3C2)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl
InChIInChI=1S/C37H34ClN3O4.C5H11NO/c1-24-30(36(42)39-28-13-15-29(16-14-28)45-23-25-9-5-4-6-10-25)20-34(40(24)2)31-19-33(38)35(44-3)21-32(31)37(43)41-18-17-26-11-7-8-12-27(26)22-41;1-6-2-4-7-5-3-6/h4-16,19-21H,17-18,22-23H2,1-3H3,(H,39,42);2-5H2,1H3
InChIKeyJLXVJHWDPDGKBQ-UHFFFAOYSA-N
MW721.30 g/mol
LogP7.64
Rot. Bonds8

About 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine

5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine (PubChem CID 168969767) has the molecular formula C42H45ClN4O5 and a molecular weight of 721.30 g/mol. Its IUPAC name is 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine.

Molecular Properties

Compound Name5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine
PubChem CID168969767
Molecular FormulaC42H45ClN4O5
Molecular Weight721.30 g/mol
Exact Mass720.31
IUPAC Name5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine
SMILESCN1CCOCC1.COc1cc(C(=O)N2CCc3ccccc3C2)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl
InChIInChI=1S/C37H34ClN3O4.C5H11NO/c1-24-30(36(42)39-28-13-15-29(16-14-28)45-23-25-9-5-4-6-10-25)20-34(40(24)2)31-19-33(38)35(44-3)21-32(31)37(43)41-18-17-26-11-7-8-12-27(26)22-41;1-6-2-4-7-5-3-6/h4-16,19-21H,17-18,22-23H2,1-3H3,(H,39,42);2-5H2,1H3
InChIKeyJLXVJHWDPDGKBQ-UHFFFAOYSA-N
XLogP7.64
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine with MolForge

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Related Compounds

4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid
CID 168969782
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 168969537
5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 168969413
2-methoxy-5-morpholin-4-ylsulfonyl-N-(4-phenylmethoxyphenyl)benzamide
CID 27843834
5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 168969645
3-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 168969662
4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-phenylmethoxybenzamide
CID 141436173
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide;ethane;molecular hydrogen
CID 168969644
5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 121453424
7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane
CID 168969600
2,4,5-trimethyl-N-(4-phenylmethoxyphenyl)benzamide
CID 100708399

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine?
The IUPAC name of 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine (CID 168969767) is 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine.
What is the SMILES notation for 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine?
The canonical SMILES for 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine is CN1CCOCC1.COc1cc(C(=O)N2CCc3ccccc3C2)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl.
What is the InChIKey of 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine?
The InChIKey is JLXVJHWDPDGKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN3O4.C5H11NO/c1-24-30(36(42)39-28-13-15-29(16-14-28)45-23-25-9-5-4-6-10-25)20-34(40(24)2)31-19-33(38)35(44-3)21-32(31)37(43)41-18-17-26-11-7-8-12-27(26)22-41;1-6-2-4-7-5-3-6/h4-16,19-21H,17-18,22-23H2,1-3H3,(H,39,42);2-5H2,1H3.
What are the key properties of 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine?
5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine has a molecular weight of 721.30 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxyphenyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide;4-methylmorpholine is sourced from PubChem (CID 168969767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).