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

C32H40N6O2 — CID 162658517

IUPAC(2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-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(-c2ccc3nc(C)ccc3c2)nc1C#N
InChIInChI=1S/C32H40N6O2/c1-4-24(39)8-6-5-7-9-27(36-31(40)25-19-32(25)14-16-38(3)17-15-32)29-28(20-33)35-30(37-29)23-12-13-26-22(18-23)11-10-21(2)34-26/h10-13,18,25,27H,4-9,14-17,19H2,1-3H3,(H,35,37)(H,36,40)/t25-,27+/m1/s1
InChIKeyUJNLAQJFBHIMQO-VPUSJEBWSA-N
MW540.71 g/mol
LogP5.62
Rot. Bonds11

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

(2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162658517) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-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-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162658517
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name(2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-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(-c2ccc3nc(C)ccc3c2)nc1C#N
InChIInChI=1S/C32H40N6O2/c1-4-24(39)8-6-5-7-9-27(36-31(40)25-19-32(25)14-16-38(3)17-15-32)29-28(20-33)35-30(37-29)23-12-13-26-22(18-23)11-10-21(2)34-26/h10-13,18,25,27H,4-9,14-17,19H2,1-3H3,(H,35,37)(H,36,40)/t25-,27+/m1/s1
InChIKeyUJNLAQJFBHIMQO-VPUSJEBWSA-N
XLogP5.62
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-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-methylquinolin-6-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-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162658517) is (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-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-methylquinolin-6-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-methylquinolin-6-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(-c2ccc3nc(C)ccc3c2)nc1C#N.
What is the InChIKey of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is UJNLAQJFBHIMQO-VPUSJEBWSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-4-24(39)8-6-5-7-9-27(36-31(40)25-19-32(25)14-16-38(3)17-15-32)29-28(20-33)35-30(37-29)23-12-13-26-22(18-23)11-10-21(2)34-26/h10-13,18,25,27H,4-9,14-17,19H2,1-3H3,(H,35,37)(H,36,40)/t25-,27+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-cyano-2-(2-methylquinolin-6-yl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162658517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).