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

C31H41N5O2 — CID 162506569

IUPAC(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C31H41N5O2/c1-4-24(37)8-6-5-7-9-27(35-30(38)25-19-31(25)14-16-36(3)17-15-31)29-32-20-28(34-29)23-12-13-26-22(18-23)11-10-21(2)33-26/h10-13,18,20,25,27H,4-9,14-17,19H2,1-3H3,(H,32,34)(H,35,38)/t25-,27+/m1/s1
InChIKeyKQVHRQCACSBEJB-VPUSJEBWSA-N
MW515.70 g/mol
LogP5.75
Rot. Bonds11

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

(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506569) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506569
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C31H41N5O2/c1-4-24(37)8-6-5-7-9-27(35-30(38)25-19-31(25)14-16-36(3)17-15-31)29-32-20-28(34-29)23-12-13-26-22(18-23)11-10-21(2)33-26/h10-13,18,20,25,27H,4-9,14-17,19H2,1-3H3,(H,32,34)(H,35,38)/t25-,27+/m1/s1
InChIKeyKQVHRQCACSBEJB-VPUSJEBWSA-N
XLogP5.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2r)-3-[2-Amino-6-(3-Methylpyridin-2-Yl)quinolin-3-Yl]-N-(3,3-Dimethylbutyl)-2-Methylpropanamide
CID 53465991
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
(S)-1-(7-aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethylphenyl)-3-[1-methyl-2-(3-pyrido[2,3-b]pyrazin-7-yl-propylamino)-ethyl]-1H-indol-5-yl}-2-methylpropan-1-one
CID 44380222
CID 147338912
CID 147338912
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 153032286
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 153582290
(2S)-N-[(1S)-1-[5-(7-ethyl-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 153582299
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 156011362
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(6-quinolyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506558
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506615

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506569) is (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-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(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is KQVHRQCACSBEJB-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-4-24(37)8-6-5-7-9-27(35-30(38)25-19-31(25)14-16-36(3)17-15-31)29-32-20-28(34-29)23-12-13-26-22(18-23)11-10-21(2)33-26/h10-13,18,20,25,27H,4-9,14-17,19H2,1-3H3,(H,32,34)(H,35,38)/t25-,27+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).