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

C31H41N5O3 — CID 162506605

IUPAC(2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-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(-c2cc3ccccc3n(C)c2=O)[nH]1
InChIInChI=1S/C31H41N5O3/c1-4-22(37)11-6-5-7-12-25(34-29(38)24-19-31(24)14-16-35(2)17-15-31)28-32-20-26(33-28)23-18-21-10-8-9-13-27(21)36(3)30(23)39/h8-10,13,18,20,24-25H,4-7,11-12,14-17,19H2,1-3H3,(H,32,33)(H,34,38)/t24-,25+/m1/s1
InChIKeyXLXMVDANDBLJOJ-RPBOFIJWSA-N
MW531.70 g/mol
LogP4.75
Rot. Bonds11

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

(2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506605) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506605
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name(2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-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(-c2cc3ccccc3n(C)c2=O)[nH]1
InChIInChI=1S/C31H41N5O3/c1-4-22(37)11-6-5-7-12-25(34-29(38)24-19-31(24)14-16-35(2)17-15-31)28-32-20-26(33-28)23-18-21-10-8-9-13-27(21)36(3)30(23)39/h8-10,13,18,20,24-25H,4-7,11-12,14-17,19H2,1-3H3,(H,32,33)(H,34,38)/t24-,25+/m1/s1
InChIKeyXLXMVDANDBLJOJ-RPBOFIJWSA-N
XLogP4.75
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.75
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)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-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)-1-[5-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506605) is (2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-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-(1-methyl-2-oxoquinolin-3-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(-c2cc3ccccc3n(C)c2=O)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XLXMVDANDBLJOJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-4-22(37)11-6-5-7-12-25(34-29(38)24-19-31(24)14-16-35(2)17-15-31)28-32-20-26(33-28)23-18-21-10-8-9-13-27(21)36(3)30(23)39/h8-10,13,18,20,24-25H,4-7,11-12,14-17,19H2,1-3H3,(H,32,33)(H,34,38)/t24-,25+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.75, 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)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).