methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

C30H37N3O3 — CID 165094349

About methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 165094349) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
• PubChem CID: 165094349
• Molecular Formula: C30H37N3O3
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.28
• IUPAC Name: methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
• SMILES: C=C(O)C1CCC(c2nc3c4c(ccc3n2[C@@H](C)Cc2ccccc2C)CCN(C(=O)OC)C4)CC1
• InChI: InChI=1S/C30H37N3O3/c1-19-7-5-6-8-25(19)17-20(2)33-27-14-13-23-15-16-32(30(35)36-4)18-26(23)28(27)31-29(33)24-11-9-22(10-12-24)21(3)34/h5-8,13-14,20,22,24,34H,3,9-12,15-18H2,1-2,4H3/t20-,22?,24?/m0/s1
• InChIKey: XFZSTTGBFWZCLN-INVBSJAUSA-N
• XLogP: 6.62
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?

The IUPAC name of methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 165094349) is methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

What is the SMILES notation for methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?

The canonical SMILES for methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is C=C(O)C1CCC(c2nc3c4c(ccc3n2[C@@H](C)Cc2ccccc2C)CCN(C(=O)OC)C4)CC1.

What is the InChIKey of methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?

The InChIKey is XFZSTTGBFWZCLN-INVBSJAUSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-19-7-5-6-8-25(19)17-20(2)33-27-14-13-23-15-16-32(30(35)36-4)18-26(23)28(27)31-29(33)24-11-9-22(10-12-24)21(3)34/h5-8,13-14,20,22,24,34H,3,9-12,15-18H2,1-2,4H3/t20-,22?,24?/m0/s1.

What are the key properties of methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?

methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(1-hydroxyethenyl)cyclohexyl]-3-[(2S)-1-(2-methylphenyl)propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 165094349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).