(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C40H57N7O4Si — CID 162506758

IUPAC(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(-n4cccn4)cc3nc2OC)n1COCC[Si](C)(C)C
InChIInChI=1S/C40H57N7O4Si/c1-7-31(48)12-9-8-10-13-34(43-38(49)33-26-40(33)16-20-45(2)21-17-40)37-41-27-36(46(37)28-51-22-23-52(4,5)6)32-24-29-14-15-30(47-19-11-18-42-47)25-35(29)44-39(32)50-3/h11,14-15,18-19,24-25,27,33-34H,7-10,12-13,16-17,20-23,26,28H2,1-6H3,(H,43,49)/t33-,34+/m1/s1
InChIKeyALZRBGXTWFGYKP-NOCHOARKSA-N
MW728.03 g/mol
LogP7.42
Rot. Bonds18

About (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506758) has the molecular formula C40H57N7O4Si and a molecular weight of 728.03 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506758
Molecular FormulaC40H57N7O4Si
Molecular Weight728.03 g/mol
Exact Mass727.42
IUPAC Name(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(-n4cccn4)cc3nc2OC)n1COCC[Si](C)(C)C
InChIInChI=1S/C40H57N7O4Si/c1-7-31(48)12-9-8-10-13-34(43-38(49)33-26-40(33)16-20-45(2)21-17-40)37-41-27-36(46(37)28-51-22-23-52(4,5)6)32-24-29-14-15-30(47-19-11-18-42-47)25-35(29)44-39(32)50-3/h11,14-15,18-19,24-25,27,33-34H,7-10,12-13,16-17,20-23,26,28H2,1-6H3,(H,43,49)/t33-,34+/m1/s1
InChIKeyALZRBGXTWFGYKP-NOCHOARKSA-N
XLogP7.42
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369
N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506708
3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
CID 164764227
(2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506685
(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 163547359
(2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162654936
[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 146970601
(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506722
(R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide
CID 162506824
(2S)-6-ethyl-N-[(1S)-1-[5-(5-methoxy-2-methylindazol-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 172548645
tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164764197
(2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506676

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506758) is (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(-n4cccn4)cc3nc2OC)n1COCC[Si](C)(C)C.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is ALZRBGXTWFGYKP-NOCHOARKSA-N. The full InChI is InChI=1S/C40H57N7O4Si/c1-7-31(48)12-9-8-10-13-34(43-38(49)33-26-40(33)16-20-45(2)21-17-40)37-41-27-36(46(37)28-51-22-23-52(4,5)6)32-24-29-14-15-30(47-19-11-18-42-47)25-35(29)44-39(32)50-3/h11,14-15,18-19,24-25,27,33-34H,7-10,12-13,16-17,20-23,26,28H2,1-6H3,(H,43,49)/t33-,34+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 728.03 g/mol, XLogP of 7.42, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).