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

C42H42N4O6 — CID 121453468

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

phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453468) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453468
• Molecular Formula: C42H42N4O6
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.31
• IUPAC Name: phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c(C)n1C)CCN(C(=O)Oc1ccccc1)C2
• InChI: InChI=1S/C42H42N4O6/c1-27-36(40(48)44(3)32-14-16-34(47)17-15-32)23-39(43(27)2)37-21-29-18-19-45(42(50)52-35-12-6-5-7-13-35)24-31(29)22-38(37)41(49)46-25-30-11-9-8-10-28(30)20-33(46)26-51-4/h5-17,21-23,33,47H,18-20,24-26H2,1-4H3/t33-/m0/s1
• InChIKey: JDEHVIQCXPNFBB-XIFFEERXSA-N
• XLogP: 6.75
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453468) is phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c(C)n1C)CCN(C(=O)Oc1ccccc1)C2.

What is the InChIKey of phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JDEHVIQCXPNFBB-XIFFEERXSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-27-36(40(48)44(3)32-14-16-34(47)17-15-32)23-39(43(27)2)37-21-29-18-19-45(42(50)52-35-12-6-5-7-13-35)24-31(29)22-38(37)41(49)46-25-30-11-9-8-10-28(30)20-33(46)26-51-4/h5-17,21-23,33,47H,18-20,24-26H2,1-4H3/t33-/m0/s1.

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

phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).