(1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine

C30H37ClN2O — CID 58815630

About (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine

(1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine (PubChem CID 58815630) has the molecular formula C30H37ClN2O and a molecular weight of 477.09 g/mol. Its IUPAC name is (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
• PubChem CID: 58815630
• Molecular Formula: C30H37ClN2O
• Molecular Weight: 477.09 g/mol
• Exact Mass: 476.26
• IUPAC Name: (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
• SMILES: COc1ccc([C@H](C)N[C@H]2CC3(CCN(CC4CC5C=CC4C5)CC3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C30H37ClN2O/c1-20(22-5-8-26(34-2)9-6-22)32-29-18-30(28-17-25(31)7-10-27(28)29)11-13-33(14-12-30)19-24-16-21-3-4-23(24)15-21/h3-10,17,20-21,23-24,29,32H,11-16,18-19H2,1-2H3/t20-,21?,23?,24?,29-/m0/s1
• InChIKey: PSYIBFIKXLYPAW-GQSBHZCYSA-N
• XLogP: 6.69
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.09
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine (CID 58815630) is (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine is COc1ccc([C@H](C)N[C@H]2CC3(CCN(CC4CC5C=CC4C5)CC3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine?

The InChIKey is PSYIBFIKXLYPAW-GQSBHZCYSA-N. The full InChI is InChI=1S/C30H37ClN2O/c1-20(22-5-8-26(34-2)9-6-22)32-29-18-30(28-17-25(31)7-10-27(28)29)11-13-33(14-12-30)19-24-16-21-3-4-23(24)15-21/h3-10,17,20-21,23-24,29,32H,11-16,18-19H2,1-2H3/t20-,21?,23?,24?,29-/m0/s1.

What are the key properties of (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine?

(1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine has a molecular weight of 477.09 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine is sourced from PubChem (CID 58815630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).