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

C26H33N3O3S — CID 130201160

IUPAC1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CC1
InChIInChI=1S/C26H33N3O3S/c1-27-26(21-6-4-3-5-7-21)16-14-25(15-17-26)19-28(24(30)29(25)18-20-8-9-20)22-10-12-23(13-11-22)33(2,31)32/h3-7,10-13,20,27H,8-9,14-19H2,1-2H3
InChIKeyXHMRPMHNFYRQME-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.17
Rot. Bonds6

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

1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201160) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201160
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CC1
InChIInChI=1S/C26H33N3O3S/c1-27-26(21-6-4-3-5-7-21)16-14-25(15-17-26)19-28(24(30)29(25)18-20-8-9-20)22-10-12-23(13-11-22)33(2,31)32/h3-7,10-13,20,27H,8-9,14-19H2,1-2H3
InChIKeyXHMRPMHNFYRQME-UHFFFAOYSA-N
XLogP4.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201160) is 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is XHMRPMHNFYRQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-27-26(21-6-4-3-5-7-21)16-14-25(15-17-26)19-28(24(30)29(25)18-20-8-9-20)22-10-12-23(13-11-22)33(2,31)32/h3-7,10-13,20,27H,8-9,14-19H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 467.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(methylamino)-3-(4-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).