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

C45H47N5O5 — CID 121453884

About 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

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 (PubChem CID 121453884) has the molecular formula C45H47N5O5 and a molecular weight of 737.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121453884
• Molecular Formula: C45H47N5O5
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.36
• IUPAC Name: 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
• SMILES: Cc1c(C(=O)N(C)c2ccccc2)cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2)CC3)c1C
• InChI: InChI=1S/C45H47N5O5/c1-31-32(2)49(30-41(31)43(51)46(3)37-14-6-4-7-15-37)42-26-34-18-19-48(45(53)55-39-16-8-5-9-17-39)27-36(34)25-40(42)44(52)50-28-35-13-11-10-12-33(35)24-38(50)29-47-20-22-54-23-21-47/h4-17,25-26,30,38H,18-24,27-29H2,1-3H3/t38-/m0/s1
• InChIKey: CRABTXBNISJFHG-LHEWISCISA-N
• XLogP: 6.83
• TPSA: 87.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(C(=O)N(C)c2ccccc2)cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2)CC3)c1C.

What is the InChIKey of 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?

The InChIKey is CRABTXBNISJFHG-LHEWISCISA-N. The full InChI is InChI=1S/C45H47N5O5/c1-31-32(2)49(30-41(31)43(51)46(3)37-14-6-4-7-15-37)42-26-34-18-19-48(45(53)55-39-16-8-5-9-17-39)27-36(34)25-40(42)44(52)50-28-35-13-11-10-12-33(35)24-38(50)29-47-20-22-54-23-21-47/h4-17,25-26,30,38H,18-24,27-29H2,1-3H3/t38-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 737.90 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121453884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).