2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile

C29H36N4O3S — CID 130200966

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O3S/c1-31(2)29(24-10-5-4-6-11-24)16-14-28(15-17-29)21-32(27(34)33(28)20-22-8-7-9-22)26-13-12-25(37(3,35)36)18-23(26)19-30/h4-6,10-13,18,22H,7-9,14-17,20-21H2,1-3H3
InChIKeyRQCVHTFZRXLYHR-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.77
Rot. Bonds6

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile (PubChem CID 130200966) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile
PubChem CID130200966
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1C#N)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36N4O3S/c1-31(2)29(24-10-5-4-6-11-24)16-14-28(15-17-29)21-32(27(34)33(28)20-22-8-7-9-22)26-13-12-25(37(3,35)36)18-23(26)19-30/h4-6,10-13,18,22H,7-9,14-17,20-21H2,1-3H3
InChIKeyRQCVHTFZRXLYHR-UHFFFAOYSA-N
XLogP4.77
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10807988, Example SC_3154
CID 130201005
US10807988, Example SC_3032
CID 130201226
US10807988, Example SC_3084
CID 130201238
US10807988, Example SC_3107
CID 130201319
US10807988, Example SC_3031
CID 130201387
US10807988, Example SC_3089
CID 130201429
US10807988, Example SC_3280
CID 130201511
US10807988, Example SC_3265
CID 130200877
US10807988, Example SC_3123
CID 130201049
US10807988, Example SC_3264
CID 130201120
US10807988, Example SC_3106
CID 130201160
US10807988, Example SC_3090
CID 130201290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile (CID 130200966) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1C#N)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile?
The InChIKey is RQCVHTFZRXLYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-31(2)29(24-10-5-4-6-11-24)16-14-28(15-17-29)21-32(27(34)33(28)20-22-8-7-9-22)26-13-12-25(37(3,35)36)18-23(26)19-30/h4-6,10-13,18,22H,7-9,14-17,20-21H2,1-3H3.
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile has a molecular weight of 520.70 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 130200966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).