N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

C27H32ClN3O3 — CID 133139315

About N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (PubChem CID 133139315) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
• PubChem CID: 133139315
• Molecular Formula: C27H32ClN3O3
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
• SMILES: CO[C@@H]1[C@@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc3c(nc1Cl)CCC3)CC2
• InChI: InChI=1S/C27H32ClN3O3/c1-16(2)25(32)30-22-18-8-4-5-9-20(18)27(23(22)34-3)11-13-31(14-12-27)26(33)19-15-17-7-6-10-21(17)29-24(19)28/h4-5,8-9,15-16,22-23H,6-7,10-14H2,1-3H3,(H,30,32)/t22-,23+/m0/s1
• InChIKey: DYDKIWIGYNQHOQ-XZOQPEGZSA-N
• XLogP: 4.24
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The IUPAC name of N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (CID 133139315) is N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The canonical SMILES for N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is CO[C@@H]1[C@@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc3c(nc1Cl)CCC3)CC2.

What is the InChIKey of N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

The InChIKey is DYDKIWIGYNQHOQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-16(2)25(32)30-22-18-8-4-5-9-20(18)27(23(22)34-3)11-13-31(14-12-27)26(33)19-15-17-7-6-10-21(17)29-24(19)28/h4-5,8-9,15-16,22-23H,6-7,10-14H2,1-3H3,(H,30,32)/t22-,23+/m0/s1.

What are the key properties of N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?

N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide has a molecular weight of 482.02 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1'-(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is sourced from PubChem (CID 133139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).