5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide

C46H58N4O11S2 — CID 161174805

IUPAC5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide
SMILESCC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3c21.CC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)O)cc3c21.NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S.C19H21NO4.C4H9NO2S/c1-22(2)13-23(6-8-30-9-7-23)20(26)19-18(22)16-11-14(3-4-17(16)25-19)21(27)24-15-5-10-31(28,29)12-15;1-18(2)10-19(5-7-24-8-6-19)16(21)15-14(18)12-9-11(17(22)23)3-4-13(12)20-15;5-4-1-2-8(6,7)3-4/h3-4,11,15,25H,5-10,12-13H2,1-2H3,(H,24,27);3-4,9,20H,5-8,10H2,1-2H3,(H,22,23);4H,1-3,5H2
InChIKeyURQTYBWOYLVQLW-UHFFFAOYSA-N
MW907.12 g/mol
LogP5.40
Rot. Bonds3

About 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide

5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide (PubChem CID 161174805) has the molecular formula C46H58N4O11S2 and a molecular weight of 907.12 g/mol. Its IUPAC name is 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide
PubChem CID161174805
Molecular FormulaC46H58N4O11S2
Molecular Weight907.12 g/mol
Exact Mass906.35
IUPAC Name5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide
SMILESCC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3c21.CC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)O)cc3c21.NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S.C19H21NO4.C4H9NO2S/c1-22(2)13-23(6-8-30-9-7-23)20(26)19-18(22)16-11-14(3-4-17(16)25-19)21(27)24-15-5-10-31(28,29)12-15;1-18(2)10-19(5-7-24-8-6-19)16(21)15-14(18)12-9-11(17(22)23)3-4-13(12)20-15;5-4-1-2-8(6,7)3-4/h3-4,11,15,25H,5-10,12-13H2,1-2H3,(H,24,27);3-4,9,20H,5-8,10H2,1-2H3,(H,22,23);4H,1-3,5H2
InChIKeyURQTYBWOYLVQLW-UHFFFAOYSA-N
XLogP5.40
TPSA244.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.12
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide
CID 71276480
1-Amino-3-(1,1-dioxothiolan-3-yl)propane-2-thione;6-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,2,4,4-tetramethyl-3,9-dihydrocarbazol-1-one;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid
CID 157201957
(3R)-oxolan-3-amine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-[(3R)-oxolan-3-yl]-6,9-dihydrocarbazole-3-carboxamide
CID 157367962
9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158111194
9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 158111195
7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
CID 158125655
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid
CID 158377555
9-Ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 158472028
N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158612397
N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158792954
N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 159050221
7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-5,5-dimethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide
CID 159095815

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide?
The IUPAC name of 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide (CID 161174805) is 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide.
What is the SMILES notation for 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide?
The canonical SMILES for 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide is CC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc3c21.CC1(C)CC2(CCOCC2)C(=O)c2[nH]c3ccc(C(=O)O)cc3c21.NC1CCS(=O)(=O)C1.
What is the InChIKey of 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide?
The InChIKey is URQTYBWOYLVQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S.C19H21NO4.C4H9NO2S/c1-22(2)13-23(6-8-30-9-7-23)20(26)19-18(22)16-11-14(3-4-17(16)25-19)21(27)24-15-5-10-31(28,29)12-15;1-18(2)10-19(5-7-24-8-6-19)16(21)15-14(18)12-9-11(17(22)23)3-4-13(12)20-15;5-4-1-2-8(6,7)3-4/h3-4,11,15,25H,5-10,12-13H2,1-2H3,(H,24,27);3-4,9,20H,5-8,10H2,1-2H3,(H,22,23);4H,1-3,5H2.
What are the key properties of 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide?
5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide has a molecular weight of 907.12 g/mol, XLogP of 5.40, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide is sourced from PubChem (CID 161174805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).