(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide

C31H44N6O2 — CID 172548633

About (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 172548633) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 172548633
• Molecular Formula: C31H44N6O2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.35
• IUPAC Name: (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1
• InChI: InChI=1S/C31H44N6O2/c1-5-24(38)9-7-6-8-10-27(34-30(39)25-18-31(25)13-15-37(16-14-31)21(2)3)29-32-19-28(33-29)22-11-12-26-23(17-22)20-36(4)35-26/h11-12,17,19-21,25,27H,5-10,13-16,18H2,1-4H3,(H,32,33)(H,34,39)/t25-,27+/m1/s1
• InChIKey: OUOVGTBAMHPUKF-VPUSJEBWSA-N
• XLogP: 5.56
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (CID 172548633) is (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1.

What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is OUOVGTBAMHPUKF-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-5-24(38)9-7-6-8-10-27(34-30(39)25-18-31(25)13-15-37(16-14-31)21(2)3)29-32-19-28(33-29)22-11-12-26-23(17-22)20-36(4)35-26/h11-12,17,19-21,25,27H,5-10,13-16,18H2,1-4H3,(H,32,33)(H,34,39)/t25-,27+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).