1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H42N4O4S — CID 130200623

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCC(S(C)(=O)=O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C28H42N4O4S/c1-29(2)28(23-7-5-4-6-8-23)15-13-27(14-16-28)21-31(26(34)32(27)19-22-9-10-22)20-25(33)30-17-11-24(12-18-30)37(3,35)36/h4-8,22,24H,9-21H2,1-3H3
InChIKeyHTXWJDOUDFRUJN-UHFFFAOYSA-N
MW530.74 g/mol
LogP2.94
Rot. Bonds7

About 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200623) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200623
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCC(S(C)(=O)=O)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C28H42N4O4S/c1-29(2)28(23-7-5-4-6-8-23)15-13-27(14-16-28)21-31(26(34)32(27)19-22-9-10-22)20-25(33)30-17-11-24(12-18-30)37(3,35)36/h4-8,22,24H,9-21H2,1-3H3
InChIKeyHTXWJDOUDFRUJN-UHFFFAOYSA-N
XLogP2.94
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130200623) is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)N1CCC(S(C)(=O)=O)CC1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is HTXWJDOUDFRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-29(2)28(23-7-5-4-6-8-23)15-13-27(14-16-28)21-31(26(34)32(27)19-22-9-10-22)20-25(33)30-17-11-24(12-18-30)37(3,35)36/h4-8,22,24H,9-21H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 530.74 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).