1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H37N3O3S — CID 130201530

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H37N3O3S/c1-29(2)28(23-10-5-4-6-11-23)18-16-27(17-19-28)21-30(26(32)31(27)20-22-8-7-9-22)24-12-14-25(15-13-24)35(3,33)34/h4-6,10-15,22H,7-9,16-21H2,1-3H3
InChIKeyIVXALWJKVGHUIV-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.90
Rot. Bonds6

About 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201530) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201530
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H37N3O3S/c1-29(2)28(23-10-5-4-6-11-23)18-16-27(17-19-28)21-30(26(32)31(27)20-22-8-7-9-22)24-12-14-25(15-13-24)35(3,33)34/h4-6,10-15,22H,7-9,16-21H2,1-3H3
InChIKeyIVXALWJKVGHUIV-UHFFFAOYSA-N
XLogP4.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201530) is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is IVXALWJKVGHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-29(2)28(23-10-5-4-6-11-23)18-16-27(17-19-28)21-30(26(32)31(27)20-22-8-7-9-22)24-12-14-25(15-13-24)35(3,33)34/h4-6,10-15,22H,7-9,16-21H2,1-3H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 495.69 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).