1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

C28H31N3O2 — CID 171053915

About 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (PubChem CID 171053915) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• PubChem CID: 171053915
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• SMILES: [C-]#[N+]c1cc([C@H]2c3ccc(OC)cc3C[C@H](CCCC)N2C(=O)C#C)ccc1NC1CCC1
• InChI: InChI=1S/C28H31N3O2/c1-5-7-11-22-16-20-17-23(33-4)13-14-24(20)28(31(22)27(32)6-2)19-12-15-25(26(18-19)29-3)30-21-9-8-10-21/h2,12-15,17-18,21-22,28,30H,5,7-11,16H2,1,4H3/t22-,28-/m0/s1
• InChIKey: VSKPLQLIDADTMQ-DWACAAAGSA-N
• XLogP: 5.88
• TPSA: 45.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (CID 171053915) is 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is [C-]#[N+]c1cc([C@H]2c3ccc(OC)cc3C[C@H](CCCC)N2C(=O)C#C)ccc1NC1CCC1.

What is the InChIKey of 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The InChIKey is VSKPLQLIDADTMQ-DWACAAAGSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-7-11-22-16-20-17-23(33-4)13-14-24(20)28(31(22)27(32)6-2)19-12-15-25(26(18-19)29-3)30-21-9-8-10-21/h2,12-15,17-18,21-22,28,30H,5,7-11,16H2,1,4H3/t22-,28-/m0/s1.

What are the key properties of 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 171053915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).