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

C27H41N3O4S — CID 130202926

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C27H41N3O4S/c1-28(2)27(23-9-4-3-5-10-23)13-11-25(12-14-27)20-29(24(31)30(25)19-22-7-6-8-22)21-26(32)15-17-35(33,34)18-16-26/h3-5,9-10,22,32H,6-8,11-21H2,1-2H3
InChIKeyRFRXGGJNTCDYAY-UHFFFAOYSA-N
MW503.71 g/mol
LogP3.23
Rot. Bonds6

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

1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202926) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202926
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C27H41N3O4S/c1-28(2)27(23-9-4-3-5-10-23)13-11-25(12-14-27)20-29(24(31)30(25)19-22-7-6-8-22)21-26(32)15-17-35(33,34)18-16-26/h3-5,9-10,22,32H,6-8,11-21H2,1-2H3
InChIKeyRFRXGGJNTCDYAY-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

Analyze 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202926) is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is RFRXGGJNTCDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-28(2)27(23-9-4-3-5-10-23)13-11-25(12-14-27)20-29(24(31)30(25)19-22-7-6-8-22)21-26(32)15-17-35(33,34)18-16-26/h3-5,9-10,22,32H,6-8,11-21H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)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 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).