8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione

C28H39N3O6S — CID 140921826

IUPAC8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C(=O)N(CC(=O)N1CCS(=O)(=O)CC1)C(=O)C2CC1(O)CCC1
InChIInChI=1S/C28H39N3O6S/c1-29(2)28(21-7-4-3-5-8-21)13-11-27(12-14-28)22(19-26(35)9-6-10-26)24(33)31(25(27)34)20-23(32)30-15-17-38(36,37)18-16-30/h3-5,7-8,22,35H,6,9-20H2,1-2H3
InChIKeyWMRTWFCPFGUCIY-UHFFFAOYSA-N
MW545.70 g/mol
LogP1.55
Rot. Bonds6

About 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione

8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 140921826) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione
PubChem CID140921826
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC Name8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)C(=O)N(CC(=O)N1CCS(=O)(=O)CC1)C(=O)C2CC1(O)CCC1
InChIInChI=1S/C28H39N3O6S/c1-29(2)28(21-7-4-3-5-8-21)13-11-27(12-14-28)22(19-26(35)9-6-10-26)24(33)31(25(27)34)20-23(32)30-15-17-38(36,37)18-16-30/h3-5,7-8,22,35H,6,9-20H2,1-2H3
InChIKeyWMRTWFCPFGUCIY-UHFFFAOYSA-N
XLogP1.55
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione (CID 140921826) is 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione is CN(C)C1(c2ccccc2)CCC2(CC1)C(=O)N(CC(=O)N1CCS(=O)(=O)CC1)C(=O)C2CC1(O)CCC1.
What is the InChIKey of 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is WMRTWFCPFGUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-29(2)28(21-7-4-3-5-8-21)13-11-27(12-14-28)22(19-26(35)9-6-10-26)24(33)31(25(27)34)20-23(32)30-15-17-38(36,37)18-16-30/h3-5,7-8,22,35H,6,9-20H2,1-2H3.
What are the key properties of 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione?
8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 545.70 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-[(1-hydroxycyclobutyl)methyl]-8-phenyl-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 140921826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).