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

C29H38N6O2 — CID 162506683

IUPAC(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIInChI=1S/C29H38N6O2/c1-3-21(36)7-5-4-6-8-24(34-28(37)22-18-29(22)11-15-35(2)16-12-29)27-32-19-26(33-27)20-9-10-23-25(17-20)31-14-13-30-23/h9-10,13-14,17,19,22,24H,3-8,11-12,15-16,18H2,1-2H3,(H,32,33)(H,34,37)/t22-,24+/m1/s1
InChIKeyXTUNSRVRFCBTOR-VWNXMTODSA-N
MW502.66 g/mol
LogP4.84
Rot. Bonds11

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

(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506683) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506683
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIInChI=1S/C29H38N6O2/c1-3-21(36)7-5-4-6-8-24(34-28(37)22-18-29(22)11-15-35(2)16-12-29)27-32-19-26(33-27)20-9-10-23-25(17-20)31-14-13-30-23/h9-10,13-14,17,19,22,24H,3-8,11-12,15-16,18H2,1-2H3,(H,32,33)(H,34,37)/t22-,24+/m1/s1
InChIKeyXTUNSRVRFCBTOR-VWNXMTODSA-N
XLogP4.84
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506683) is (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XTUNSRVRFCBTOR-VWNXMTODSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-3-21(36)7-5-4-6-8-24(34-28(37)22-18-29(22)11-15-35(2)16-12-29)27-32-19-26(33-27)20-9-10-23-25(17-20)31-14-13-30-23/h9-10,13-14,17,19,22,24H,3-8,11-12,15-16,18H2,1-2H3,(H,32,33)(H,34,37)/t22-,24+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).