8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C27H41N3O4S — CID 130202941

IUPAC8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H41N3O4S/c1-28(2)27(23-7-4-3-5-8-23)15-13-25(14-16-27)20-29(19-22-9-17-35(33,34)18-10-22)24(31)30(25)21-26(32)11-6-12-26/h3-5,7-8,22,32H,6,9-21H2,1-2H3
InChIKeyMGKFJCJAWGZPJK-UHFFFAOYSA-N
MW503.71 g/mol
LogP3.23
Rot. Bonds6

About 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202941) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202941
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H41N3O4S/c1-28(2)27(23-7-4-3-5-8-23)15-13-25(14-16-27)20-29(19-22-9-17-35(33,34)18-10-22)24(31)30(25)21-26(32)11-6-12-26/h3-5,7-8,22,32H,6,9-21H2,1-2H3
InChIKeyMGKFJCJAWGZPJK-UHFFFAOYSA-N
XLogP3.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202941) is 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is MGKFJCJAWGZPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-28(2)27(23-7-4-3-5-8-23)15-13-25(14-16-27)20-29(19-22-9-17-35(33,34)18-10-22)24(31)30(25)21-26(32)11-6-12-26/h3-5,7-8,22,32H,6,9-21H2,1-2H3.
What are the key properties of 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 503.71 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[(1,1-dioxothian-4-yl)methyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).