7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

C21H30N2O3S — CID 45222479

IUPAC7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESC=CCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H30N2O3S/c1-4-14-27(25,26)23-13-11-21(16-23)10-5-12-22(20(21)24)15-18-6-8-19(9-7-18)17(2)3/h4,6-9,17H,1,5,10-16H2,2-3H3
InChIKeyQOPJXAOANQORIC-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.14
Rot. Bonds6

About 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45222479) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45222479
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESC=CCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H30N2O3S/c1-4-14-27(25,26)23-13-11-21(16-23)10-5-12-22(20(21)24)15-18-6-8-19(9-7-18)17(2)3/h4,6-9,17H,1,5,10-16H2,2-3H3
InChIKeyQOPJXAOANQORIC-UHFFFAOYSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-methylsulfonyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25309135
(5S)-2-(2-methylpropanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26412240
(5R)-2-(3-methylbutanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42392580
2-pent-3-enoyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 171153354
(5S)-2-[(E)-pent-3-enoyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126448713
7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56887747
(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 42214003
N-ethyl-N-methyl-2-[(5R)-6-oxo-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl]acetamide
CID 126426677
(5R)-7-[(4-propan-2-ylphenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25309494
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131652791
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225
9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 69438102

Frequently Asked Questions

What is the IUPAC name of 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (CID 45222479) is 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is C=CCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1.
What is the InChIKey of 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is QOPJXAOANQORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-4-14-27(25,26)23-13-11-21(16-23)10-5-12-22(20(21)24)15-18-6-8-19(9-7-18)17(2)3/h4,6-9,17H,1,5,10-16H2,2-3H3.
What are the key properties of 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 390.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45222479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).