(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

C30H39N5O3 — CID 151915561

IUPAC(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-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(-c2cc3ccccc3[nH]c2=O)[nH]1
InChIInChI=1S/C30H39N5O3/c1-3-21(36)10-5-4-6-12-25(34-29(38)23-18-30(23)13-15-35(2)16-14-30)27-31-19-26(32-27)22-17-20-9-7-8-11-24(20)33-28(22)37/h7-9,11,17,19,23,25H,3-6,10,12-16,18H2,1-2H3,(H,31,32)(H,33,37)(H,34,38)/t23-,25+/m1/s1
InChIKeySVRMBDNTAIBTAK-NOZRDPDXSA-N
MW517.67 g/mol
LogP4.74
Rot. Bonds11

About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 151915561) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-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-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID151915561
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-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(-c2cc3ccccc3[nH]c2=O)[nH]1
InChIInChI=1S/C30H39N5O3/c1-3-21(36)10-5-4-6-12-25(34-29(38)23-18-30(23)13-15-35(2)16-14-30)27-31-19-26(32-27)22-17-20-9-7-8-11-24(20)33-28(22)37/h7-9,11,17,19,23,25H,3-6,10,12-16,18H2,1-2H3,(H,31,32)(H,33,37)(H,34,38)/t23-,25+/m1/s1
InChIKeySVRMBDNTAIBTAK-NOZRDPDXSA-N
XLogP4.74
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-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-(2-oxo-1H-quinolin-3-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-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 151915561) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-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-(2-oxo-1H-quinolin-3-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-(2-oxo-1H-quinolin-3-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(-c2cc3ccccc3[nH]c2=O)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is SVRMBDNTAIBTAK-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-3-21(36)10-5-4-6-12-25(34-29(38)23-18-30(23)13-15-35(2)16-14-30)27-31-19-26(32-27)22-17-20-9-7-8-11-24(20)33-28(22)37/h7-9,11,17,19,23,25H,3-6,10,12-16,18H2,1-2H3,(H,31,32)(H,33,37)(H,34,38)/t23-,25+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 151915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).