methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

C30H35N3O2 — CID 155133160

About methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 155133160) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
• PubChem CID: 155133160
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
• SMILES: C#C[C@H]1CCC[C@H](c2nc3c4c(ccc3n2[C@H](C)Cc2ccccc2)CCN(C(=O)OC)C4)CC1
• InChI: InChI=1S/C30H35N3O2/c1-4-22-11-8-12-25(14-13-22)29-31-28-26-20-32(30(34)35-3)18-17-24(26)15-16-27(28)33(29)21(2)19-23-9-6-5-7-10-23/h1,5-7,9-10,15-16,21-22,25H,8,11-14,17-20H2,2-3H3/t21-,22+,25+/m1/s1
• InChIKey: JUWDPTIFWPEIFO-SLSDLSHTSA-N
• XLogP: 6.26
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 155133160) is methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

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

The canonical SMILES for methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is C#C[C@H]1CCC[C@H](c2nc3c4c(ccc3n2[C@H](C)Cc2ccccc2)CCN(C(=O)OC)C4)CC1.

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

The InChIKey is JUWDPTIFWPEIFO-SLSDLSHTSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-4-22-11-8-12-25(14-13-22)29-31-28-26-20-32(30(34)35-3)18-17-24(26)15-16-27(28)33(29)21(2)19-23-9-6-5-7-10-23/h1,5-7,9-10,15-16,21-22,25H,8,11-14,17-20H2,2-3H3/t21-,22+,25+/m1/s1.

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

methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,4S)-4-ethynylcycloheptyl]-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 155133160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).