9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one

C26H32N4O2 — CID 137298907

IUPAC9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C26H32N4O2/c1-32-23-14-7-13-22(17-23)30-25(31)28-24(27-21-11-5-6-12-21)26(30)15-8-16-29(19-26)18-20-9-3-2-4-10-20/h2-4,7,9-10,13-14,17,21H,5-6,8,11-12,15-16,18-19H2,1H3,(H,27,28,31)
InChIKeyGWEXTLUAUPHAIH-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.60
Rot. Bonds5

About 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one

9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298907) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298907
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C26H32N4O2/c1-32-23-14-7-13-22(17-23)30-25(31)28-24(27-21-11-5-6-12-21)26(30)15-8-16-29(19-26)18-20-9-3-2-4-10-20/h2-4,7,9-10,13-14,17,21H,5-6,8,11-12,15-16,18-19H2,1H3,(H,27,28,31)
InChIKeyGWEXTLUAUPHAIH-UHFFFAOYSA-N
XLogP4.60
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298994
4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298924
CID 137298739
CID 137298739
CID 137298845
CID 137298845
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
(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
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92599839
8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171924651
CID 137298850
CID 137298850
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298907) is 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one is COc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCCN(Cc2ccccc2)C3)c1.
What is the InChIKey of 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is GWEXTLUAUPHAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-32-23-14-7-13-22(17-23)30-25(31)28-24(27-21-11-5-6-12-21)26(30)15-8-16-29(19-26)18-20-9-3-2-4-10-20/h2-4,7,9-10,13-14,17,21H,5-6,8,11-12,15-16,18-19H2,1H3,(H,27,28,31).
What are the key properties of 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 432.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).