N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide

C31H38N2O5S — CID 71276404

IUPACN-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O
InChIInChI=1S/C31H38N2O5S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-39(36,37)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(38-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyNQCZEFDAVMDFFP-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.29
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide (PubChem CID 71276404) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide
PubChem CID71276404
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC NameN-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide
SMILESCCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O
InChIInChI=1S/C31H38N2O5S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-39(36,37)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(38-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyNQCZEFDAVMDFFP-UHFFFAOYSA-N
XLogP5.29
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide (CID 71276404) is N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide is CCC1(CC)CC(C)(C)c2c(n(Cc3ccc(OC)cc3)c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide?
The InChIKey is NQCZEFDAVMDFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-6-31(7-2)19-30(3,4)26-24-16-21(29(35)32-22-14-15-39(36,37)18-22)10-13-25(24)33(27(26)28(31)34)17-20-8-11-23(38-5)12-9-20/h8-13,16,22H,6-7,14-15,17-19H2,1-5H3,(H,32,35).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide has a molecular weight of 550.72 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide is sourced from PubChem (CID 71276404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).