(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one

C25H31N3O2 — CID 67406675

IUPAC(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cccc(N2C(=O)C=C[C@]23CCN(Cc2cccc(OC(C)C)c2)[C@@H](C)C3)n1
InChIInChI=1S/C25H31N3O2/c1-18(2)30-22-9-6-8-21(15-22)17-27-14-13-25(16-20(27)4)12-11-24(29)28(25)23-10-5-7-19(3)26-23/h5-12,15,18,20H,13-14,16-17H2,1-4H3/t20-,25+/m0/s1
InChIKeyPZRIHXFTTIESLU-NBGIEHNGSA-N
MW405.54 g/mol
LogP4.50
Rot. Bonds5

About (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one

(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 67406675) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID67406675
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cccc(N2C(=O)C=C[C@]23CCN(Cc2cccc(OC(C)C)c2)[C@@H](C)C3)n1
InChIInChI=1S/C25H31N3O2/c1-18(2)30-22-9-6-8-21(15-22)17-27-14-13-25(16-20(27)4)12-11-24(29)28(25)23-10-5-7-19(3)26-23/h5-12,15,18,20H,13-14,16-17H2,1-4H3/t20-,25+/m0/s1
InChIKeyPZRIHXFTTIESLU-NBGIEHNGSA-N
XLogP4.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one with MolForge

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Related Compounds

(5R,7S)-8-[[4-(cyclobutylmethyl)-1,3-thiazol-5-yl]methyl]-7-methyl-1-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406836
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(2'S,7R)-2'-methyl-6-(3-methylphenyl)-2-propan-2-yl-1'-[(3-propan-2-yloxyphenyl)methyl]spiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
CID 71263086
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 24938029
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590294
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine
CID 143398390
(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58432822
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 67406675) is (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one is Cc1cccc(N2C(=O)C=C[C@]23CCN(Cc2cccc(OC(C)C)c2)[C@@H](C)C3)n1.
What is the InChIKey of (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is PZRIHXFTTIESLU-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)30-22-9-6-8-21(15-22)17-27-14-13-25(16-20(27)4)12-11-24(29)28(25)23-10-5-7-19(3)26-23/h5-12,15,18,20H,13-14,16-17H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 405.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67406675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).