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

C30H39N5O2 — CID 162506558

IUPAC(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-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(-c2ccc3ncccc3c2)[nH]1
InChIInChI=1S/C30H39N5O2/c1-3-23(36)9-5-4-6-10-26(34-29(37)24-19-30(24)13-16-35(2)17-14-30)28-32-20-27(33-28)22-11-12-25-21(18-22)8-7-15-31-25/h7-8,11-12,15,18,20,24,26H,3-6,9-10,13-14,16-17,19H2,1-2H3,(H,32,33)(H,34,37)/t24-,26+/m1/s1
InChIKeyNYBMEUCDJUHMPJ-RSXGOPAZSA-N
MW501.68 g/mol
LogP5.44
Rot. Bonds11

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

(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506558) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-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-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506558
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-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(-c2ccc3ncccc3c2)[nH]1
InChIInChI=1S/C30H39N5O2/c1-3-23(36)9-5-4-6-10-26(34-29(37)24-19-30(24)13-16-35(2)17-14-30)28-32-20-27(33-28)22-11-12-25-21(18-22)8-7-15-31-25/h7-8,11-12,15,18,20,24,26H,3-6,9-10,13-14,16-17,19H2,1-2H3,(H,32,33)(H,34,37)/t24-,26+/m1/s1
InChIKeyNYBMEUCDJUHMPJ-RSXGOPAZSA-N
XLogP5.44
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.44
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)-7-oxo-1-(5-quinolin-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-quinolin-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-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506558) is (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-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-quinolin-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-quinolin-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(-c2ccc3ncccc3c2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is NYBMEUCDJUHMPJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-3-23(36)9-5-4-6-10-26(34-29(37)24-19-30(24)13-16-35(2)17-14-30)28-32-20-27(33-28)22-11-12-25-21(18-22)8-7-15-31-25/h7-8,11-12,15,18,20,24,26H,3-6,9-10,13-14,16-17,19H2,1-2H3,(H,32,33)(H,34,37)/t24-,26+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 5.44, 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)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).