1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C33H35N3O — CID 164823336

About 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 164823336) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• PubChem CID: 164823336
• Molecular Formula: C33H35N3O
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.28
• IUPAC Name: 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1[C@@H](CCC)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(NC23CC4CC5CC(C2)C54C3)cc1
• InChI: InChI=1S/C33H35N3O/c1-3-7-25-16-27-26-8-5-6-9-28(26)34-30(27)31(36(25)29(37)4-2)20-10-12-24(13-11-20)35-32-17-22-14-21-15-23(18-32)33(21,22)19-32/h2,5-6,8-13,21-23,25,31,34-35H,3,7,14-19H2,1H3/t21?,22?,23?,25-,31-,32?,33?/m0/s1
• InChIKey: VCILZTCBYQUAAJ-ABRNTCEKSA-N
• XLogP: 6.43
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 164823336) is 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCC)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(NC23CC4CC5CC(C2)C54C3)cc1.

What is the InChIKey of 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The InChIKey is VCILZTCBYQUAAJ-ABRNTCEKSA-N. The full InChI is InChI=1S/C33H35N3O/c1-3-7-25-16-27-26-8-5-6-9-28(26)34-30(27)31(36(25)29(37)4-2)20-10-12-24(13-11-20)35-32-17-22-14-21-15-23(18-32)33(21,22)19-32/h2,5-6,8-13,21-23,25,31,34-35H,3,7,14-19H2,1H3/t21?,22?,23?,25-,31-,32?,33?/m0/s1.

What are the key properties of 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 489.66 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 164823336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).