phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C43H45N5O5 — CID 121453356

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

phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453356) has the molecular formula C43H45N5O5 and a molecular weight of 711.86 g/mol. Its IUPAC name is phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453356
• Molecular Formula: C43H45N5O5
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.34
• IUPAC Name: phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN(C)C)CN(C(=O)Oc2ccccc2)CC3)n1C
• InChI: InChI=1S/C43H45N5O5/c1-28-37(41(50)46(5)33-15-17-35(49)18-16-33)24-40(45(28)4)38-22-30-19-20-47(43(52)53-36-13-7-6-8-14-36)25-32(30)23-39(38)42(51)48-26-31-12-10-9-11-29(31)21-34(48)27-44(2)3/h6-18,22-24,34,49H,19-21,25-27H2,1-5H3/t34-/m0/s1
• InChIKey: WVHNAQGYWMIUAH-UMSFTDKQSA-N
• XLogP: 6.67
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453356) is phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is WVHNAQGYWMIUAH-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H45N5O5/c1-28-37(41(50)46(5)33-15-17-35(49)18-16-33)24-40(45(28)4)38-22-30-19-20-47(43(52)53-36-13-7-6-8-14-36)25-32(30)23-39(38)42(51)48-26-31-12-10-9-11-29(31)21-34(48)27-44(2)3/h6-18,22-24,34,49H,19-21,25-27H2,1-5H3/t34-/m0/s1.

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

phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).