5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile

C35H48N2O2 — CID 130248136

IUPAC5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile
SMILESCCCC(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)C(C)C2CCCCC#N
InChIInChI=1S/C35H48N2O2/c1-5-12-27(2)35(30-13-8-6-9-14-30)22-20-34(21-23-35)26-37(25-29-16-18-31(39-4)19-17-29)33(38)28(3)32(34)15-10-7-11-24-36/h6,8-9,13-14,16-19,27-28,32H,5,7,10-12,15,20-23,25-26H2,1-4H3
InChIKeyZVJGTLWCBDWOCM-UHFFFAOYSA-N
MW528.78 g/mol
LogP8.31
Rot. Bonds11

About 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile

5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile (PubChem CID 130248136) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile.

Molecular Properties

Compound Name5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile
PubChem CID130248136
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile
SMILESCCCC(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)C(C)C2CCCCC#N
InChIInChI=1S/C35H48N2O2/c1-5-12-27(2)35(30-13-8-6-9-14-30)22-20-34(21-23-35)26-37(25-29-16-18-31(39-4)19-17-29)33(38)28(3)32(34)15-10-7-11-24-36/h6,8-9,13-14,16-19,27-28,32H,5,7,10-12,15,20-23,25-26H2,1-4H3
InChIKeyZVJGTLWCBDWOCM-UHFFFAOYSA-N
XLogP8.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
CID 130247135
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
8-(dimethylamino)-1-(3-hydroxy-3-methylbutyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202404
1-[(4-methoxyphenyl)methyl]-3,3-dipropylpyrrolidin-2-one
CID 142987888
8-(dimethylamino)-1-(5-methoxy-2-oxopentyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 159230550
(6S)-8-benzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142955776
8-(dimethylamino)-1-(3-hydroxypropyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202565
2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 134230835
2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione
CID 135194363
1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile?
The IUPAC name of 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile (CID 130248136) is 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile.
What is the SMILES notation for 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile?
The canonical SMILES for 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile is CCCC(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)C(C)C2CCCCC#N.
What is the InChIKey of 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile?
The InChIKey is ZVJGTLWCBDWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-5-12-27(2)35(30-13-8-6-9-14-30)22-20-34(21-23-35)26-37(25-29-16-18-31(39-4)19-17-29)33(38)28(3)32(34)15-10-7-11-24-36/h6,8-9,13-14,16-19,27-28,32H,5,7,10-12,15,20-23,25-26H2,1-4H3.
What are the key properties of 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile?
5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile has a molecular weight of 528.78 g/mol, XLogP of 8.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile is sourced from PubChem (CID 130248136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).