1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

C34H40N2O2 — CID 171053965

About 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (PubChem CID 171053965) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• PubChem CID: 171053965
• Molecular Formula: C34H40N2O2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.31
• IUPAC Name: 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1[C@@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC)cc2C[C@@H]1C1CCCC1
• InChI: InChI=1S/C34H40N2O2/c1-3-32(37)36-31(25-6-4-5-7-25)18-27-17-29(38-2)12-13-30(27)33(36)26-8-10-28(11-9-26)35-34-19-22-14-23(20-34)16-24(15-22)21-34/h1,8-13,17,22-25,31,33,35H,4-7,14-16,18-21H2,2H3/t22?,23?,24?,31-,33+,34?/m1/s1
• InChIKey: YYAJPNPVQSCCQH-TXEPKCICSA-N
• XLogP: 6.74
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (CID 171053965) is 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC)cc2C[C@@H]1C1CCCC1.

What is the InChIKey of 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The InChIKey is YYAJPNPVQSCCQH-TXEPKCICSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-3-32(37)36-31(25-6-4-5-7-25)18-27-17-29(38-2)12-13-30(27)33(36)26-8-10-28(11-9-26)35-34-19-22-14-23(20-34)16-24(15-22)21-34/h1,8-13,17,22-25,31,33,35H,4-7,14-16,18-21H2,2H3/t22?,23?,24?,31-,33+,34?/m1/s1.

What are the key properties of 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one has a molecular weight of 508.71 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 171053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).