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

C27H35N3O3S — CID 130201320

IUPAC1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2CC1CC1
InChIInChI=1S/C27H35N3O3S/c1-28-27(23-9-4-3-5-10-23)16-14-26(15-17-27)20-29(25(31)30(26)18-21-12-13-21)24-11-7-6-8-22(24)19-34(2,32)33/h3-11,21,28H,12-20H2,1-2H3
InChIKeyCNHDRXAMCLQRRD-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.31
Rot. Bonds7

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

1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201320) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201320
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2CC1CC1
InChIInChI=1S/C27H35N3O3S/c1-28-27(23-9-4-3-5-10-23)16-14-26(15-17-27)20-29(25(31)30(26)18-21-12-13-21)24-11-7-6-8-22(24)19-34(2,32)33/h3-11,21,28H,12-20H2,1-2H3
InChIKeyCNHDRXAMCLQRRD-UHFFFAOYSA-N
XLogP4.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.31
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-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201320) is 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is CNHDRXAMCLQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-28-27(23-9-4-3-5-10-23)16-14-26(15-17-27)20-29(25(31)30(26)18-21-12-13-21)24-11-7-6-8-22(24)19-34(2,32)33/h3-11,21,28H,12-20H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(methylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 481.66 g/mol, XLogP of 4.31, 7 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-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).