phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C43H45N5O4 — CID 121453939

About phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453939) has the molecular formula C43H45N5O4 and a molecular weight of 695.86 g/mol. Its IUPAC name is phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453939
• Molecular Formula: C43H45N5O4
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.35
• IUPAC Name: phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN(C)C)CN(C(=O)Oc2ccccc2)CC3)n1C
• InChI: InChI=1S/C43H45N5O4/c1-29-37(41(49)46(5)34-16-8-6-9-17-34)25-40(45(29)4)38-23-31-20-21-47(43(51)52-36-18-10-7-11-19-36)26-33(31)24-39(38)42(50)48-27-32-15-13-12-14-30(32)22-35(48)28-44(2)3/h6-19,23-25,35H,20-22,26-28H2,1-5H3/t35-/m0/s1
• InChIKey: BBVVLQZTQXIICD-DHUJRADRSA-N
• XLogP: 6.96
• TPSA: 78.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453939) is phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN(C)C)CN(C(=O)Oc2ccccc2)CC3)n1C.

What is the InChIKey of phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is BBVVLQZTQXIICD-DHUJRADRSA-N. The full InChI is InChI=1S/C43H45N5O4/c1-29-37(41(49)46(5)34-16-8-6-9-17-34)25-40(45(29)4)38-23-31-20-21-47(43(51)52-36-18-10-7-11-19-36)26-33(31)24-39(38)42(50)48-27-32-15-13-12-14-30(32)22-35(48)28-44(2)3/h6-19,23-25,35H,20-22,26-28H2,1-5H3/t35-/m0/s1.

What are the key properties of phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 695.86 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).