4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

C30H36N4O2 — CID 58982024

IUPAC4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCCC(=O)N1CC(c2ccccc2)[C@@H](CN2CCC3(CC2)CCN(Cc2ccc(C#N)cc2)C3=O)C1
InChIInChI=1S/C30H36N4O2/c1-2-28(35)34-21-26(27(22-34)25-6-4-3-5-7-25)20-32-15-12-30(13-16-32)14-17-33(29(30)36)19-24-10-8-23(18-31)9-11-24/h3-11,26-27H,2,12-17,19-22H2,1H3/t26-,27?/m0/s1
InChIKeyDNOIUDNWNMAQGB-QBHOUYDASA-N
MW484.64 g/mol
LogP4.02
Rot. Bonds6

About 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (PubChem CID 58982024) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
PubChem CID58982024
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCCC(=O)N1CC(c2ccccc2)[C@@H](CN2CCC3(CC2)CCN(Cc2ccc(C#N)cc2)C3=O)C1
InChIInChI=1S/C30H36N4O2/c1-2-28(35)34-21-26(27(22-34)25-6-4-3-5-7-25)20-32-15-12-30(13-16-32)14-17-33(29(30)36)19-24-10-8-23(18-31)9-11-24/h3-11,26-27H,2,12-17,19-22H2,1H3/t26-,27?/m0/s1
InChIKeyDNOIUDNWNMAQGB-QBHOUYDASA-N
XLogP4.02
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367818
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370429
2-[(4-chlorophenyl)methyl]-8-[[(3S)-1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981984
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981962
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162310121
8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11167989
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368685
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67368291
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370413
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367908
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162324045

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (CID 58982024) is 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is CCC(=O)N1CC(c2ccccc2)[C@@H](CN2CCC3(CC2)CCN(Cc2ccc(C#N)cc2)C3=O)C1.
What is the InChIKey of 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The InChIKey is DNOIUDNWNMAQGB-QBHOUYDASA-N. The full InChI is InChI=1S/C30H36N4O2/c1-2-28(35)34-21-26(27(22-34)25-6-4-3-5-7-25)20-32-15-12-30(13-16-32)14-17-33(29(30)36)19-24-10-8-23(18-31)9-11-24/h3-11,26-27H,2,12-17,19-22H2,1H3/t26-,27?/m0/s1.
What are the key properties of 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile has a molecular weight of 484.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-8-[[(3S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 58982024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).