N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine

C30H34N4 — CID 167141890

About N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine

N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine (PubChem CID 167141890) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine
• PubChem CID: 167141890
• Molecular Formula: C30H34N4
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.28
• IUPAC Name: N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine
• SMILES: C#CCN1CC(Nc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CCC(C3)C4)cc2)C1
• InChI: InChI=1S/C30H34N4/c1-3-14-33-18-24(19-33)31-23-10-8-22(9-11-23)29-28-26(25-6-4-5-7-27(25)32-28)15-20(2)34(29)30-13-12-21(16-30)17-30/h1,4-11,20-21,24,29,31-32H,12-19H2,2H3/t20-,21?,29-,30?/m1/s1
• InChIKey: VGVQGPSOWOFVHM-HMQGCCHOSA-N
• XLogP: 5.18
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine?

The IUPAC name of N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine (CID 167141890) is N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine.

What is the SMILES notation for N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine?

The canonical SMILES for N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine is C#CCN1CC(Nc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CCC(C3)C4)cc2)C1.

What is the InChIKey of N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine?

The InChIKey is VGVQGPSOWOFVHM-HMQGCCHOSA-N. The full InChI is InChI=1S/C30H34N4/c1-3-14-33-18-24(19-33)31-23-10-8-22(9-11-23)29-28-26(25-6-4-5-7-27(25)32-28)15-20(2)34(29)30-13-12-21(16-30)17-30/h1,4-11,20-21,24,29,31-32H,12-19H2,2H3/t20-,21?,29-,30?/m1/s1.

What are the key properties of N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine?

N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine has a molecular weight of 450.63 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine is sourced from PubChem (CID 167141890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).