(4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate

C40H37ClN4O5 — CID 121453878

About (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate

(4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 121453878) has the molecular formula C40H37ClN4O5 and a molecular weight of 689.21 g/mol. Its IUPAC name is (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 121453878
• Molecular Formula: C40H37ClN4O5
• Molecular Weight: 689.21 g/mol
• Exact Mass: 688.25
• IUPAC Name: (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(Cl)cc2)C3)n1C
• InChI: InChI=1S/C40H37ClN4O5/c1-24-17-26-7-5-6-8-27(26)23-45(24)39(48)36-19-29-22-44(40(49)50-33-15-9-30(41)10-16-33)21-28(29)18-35(36)37-20-34(25(2)42(37)3)38(47)43(4)31-11-13-32(46)14-12-31/h5-16,18-20,24,46H,17,21-23H2,1-4H3/t24-/m1/s1
• InChIKey: RZFLIOFMOMZBAI-XMMPIXPASA-N
• XLogP: 7.74
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.21
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate (CID 121453878) is (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccc(Cl)cc2)C3)n1C.

What is the InChIKey of (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RZFLIOFMOMZBAI-XMMPIXPASA-N. The full InChI is InChI=1S/C40H37ClN4O5/c1-24-17-26-7-5-6-8-27(26)23-45(24)39(48)36-19-29-22-44(40(49)50-33-15-9-30(41)10-16-33)21-28(29)18-35(36)37-20-34(25(2)42(37)3)38(47)43(4)31-11-13-32(46)14-12-31/h5-16,18-20,24,46H,17,21-23H2,1-4H3/t24-/m1/s1.

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

(4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 689.21 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 5-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 121453878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).