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

C31H44N6O3 — CID 172548645

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

(2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 172548645) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 172548645
• Molecular Formula: C31H44N6O3
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.35
• IUPAC Name: (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3nn(C)cc3cc2OC)[nH]1
• InChI: InChI=1S/C31H44N6O3/c1-5-22(38)10-8-7-9-11-25(34-30(39)24-18-31(24)12-14-37(6-2)15-13-31)29-32-19-27(33-29)23-17-26-21(16-28(23)40-4)20-36(3)35-26/h16-17,19-20,24-25H,5-15,18H2,1-4H3,(H,32,33)(H,34,39)/t24-,25+/m1/s1
• InChIKey: JJQHJIOGQVBYRV-RPBOFIJWSA-N
• XLogP: 5.18
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 172548645) is (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3nn(C)cc3cc2OC)[nH]1.

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

The InChIKey is JJQHJIOGQVBYRV-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-5-22(38)10-8-7-9-11-25(34-30(39)24-18-31(24)12-14-37(6-2)15-13-31)29-32-19-27(33-29)23-17-26-21(16-28(23)40-4)20-36(3)35-26/h16-17,19-20,24-25H,5-15,18H2,1-4H3,(H,32,33)(H,34,39)/t24-,25+/m1/s1.

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

(2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172548645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).