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

C43H51N5O5 — CID 121453808

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

[4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453808) has the molecular formula C43H51N5O5 and a molecular weight of 717.91 g/mol. Its IUPAC name is [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453808
• Molecular Formula: C43H51N5O5
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.39
• IUPAC Name: [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)OC2CCC(N(C)C)CC2)CC3)n1C
• InChI: InChI=1S/C43H51N5O5/c1-27-21-29-9-7-8-10-31(29)26-48(27)42(51)39-23-32-25-47(43(52)53-36-17-13-33(14-18-36)44(3)4)20-19-30(32)22-38(39)40-24-37(28(2)45(40)5)41(50)46(6)34-11-15-35(49)16-12-34/h7-12,15-16,22-24,27,33,36,49H,13-14,17-21,25-26H2,1-6H3/t27-,33?,36?/m1/s1
• InChIKey: DSYNAUTXFNWRCC-OFRHQLMKSA-N
• XLogP: 6.94
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453808) is [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)OC2CCC(N(C)C)CC2)CC3)n1C.

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

The InChIKey is DSYNAUTXFNWRCC-OFRHQLMKSA-N. The full InChI is InChI=1S/C43H51N5O5/c1-27-21-29-9-7-8-10-31(29)26-48(27)42(51)39-23-32-25-47(43(52)53-36-17-13-33(14-18-36)44(3)4)20-19-30(32)22-38(39)40-24-37(28(2)45(40)5)41(50)46(6)34-11-15-35(49)16-12-34/h7-12,15-16,22-24,27,33,36,49H,13-14,17-21,25-26H2,1-6H3/t27-,33?,36?/m1/s1.

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

[4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 717.91 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)cyclohexyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).