(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C30H39N7O2 — CID 162660526

IUPAC(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N
InChIInChI=1S/C30H39N7O2/c1-4-22(38)8-6-5-7-9-25(33-29(39)23-17-30(23)12-14-36(2)15-13-30)27-26(18-31)32-28(34-27)20-10-11-24-21(16-20)19-37(3)35-24/h10-11,16,19,23,25H,4-9,12-15,17H2,1-3H3,(H,32,34)(H,33,39)/t23-,25+/m1/s1
InChIKeyCSAXKBIVUGNWAI-NOZRDPDXSA-N
MW529.69 g/mol
LogP4.65
Rot. Bonds11

About (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162660526) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162660526
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N
InChIInChI=1S/C30H39N7O2/c1-4-22(38)8-6-5-7-9-25(33-29(39)23-17-30(23)12-14-36(2)15-13-30)27-26(18-31)32-28(34-27)20-10-11-24-21(16-20)19-37(3)35-24/h10-11,16,19,23,25H,4-9,12-15,17H2,1-3H3,(H,32,34)(H,33,39)/t23-,25+/m1/s1
InChIKeyCSAXKBIVUGNWAI-NOZRDPDXSA-N
XLogP4.65
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162660526) is (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N.
What is the InChIKey of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is CSAXKBIVUGNWAI-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-4-22(38)8-6-5-7-9-25(33-29(39)23-17-30(23)12-14-36(2)15-13-30)27-26(18-31)32-28(34-27)20-10-11-24-21(16-20)19-37(3)35-24/h10-11,16,19,23,25H,4-9,12-15,17H2,1-3H3,(H,32,34)(H,33,39)/t23-,25+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-cyano-2-(2-methylindazol-5-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162660526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).