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

C44H54N4O9S2 — CID 158125655

IUPAC7,7-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
SMILESCC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O.CC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O4S.C18H19NO3.C4H9NO2S/c1-21(2)12-22(7-3-8-22)17-15-10-13(4-5-16(15)24-18(17)19(21)25)20(26)23-14-6-9-29(27,28)11-14;1-17(2)9-18(6-3-7-18)13-11-8-10(16(21)22)4-5-12(11)19-14(13)15(17)20;5-4-1-2-8(6,7)3-4/h4-5,10,14,24H,3,6-9,11-12H2,1-2H3,(H,23,26);4-5,8,19H,3,6-7,9H2,1-2H3,(H,21,22);4H,1-3,5H2
InChIKeyFSDDKNLECSXJPE-UHFFFAOYSA-N
MW847.07 g/mol
LogP6.15
Rot. Bonds3

About 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

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 (PubChem CID 158125655) has the molecular formula C44H54N4O9S2 and a molecular weight of 847.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7-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
PubChem CID158125655
Molecular FormulaC44H54N4O9S2
Molecular Weight847.07 g/mol
Exact Mass846.33
IUPAC Name7,7-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
SMILESCC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O.CC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O4S.C18H19NO3.C4H9NO2S/c1-21(2)12-22(7-3-8-22)17-15-10-13(4-5-16(15)24-18(17)19(21)25)20(26)23-14-6-9-29(27,28)11-14;1-17(2)9-18(6-3-7-18)13-11-8-10(16(21)22)4-5-12(11)19-14(13)15(17)20;5-4-1-2-8(6,7)3-4/h4-5,10,14,24H,3,6-9,11-12H2,1-2H3,(H,23,26);4-5,8,19H,3,6-7,9H2,1-2H3,(H,21,22);4H,1-3,5H2
InChIKeyFSDDKNLECSXJPE-UHFFFAOYSA-N
XLogP6.15
TPSA226.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carbonyl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide;7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxylic acid
CID 157399105
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
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
2-propan-2-ylsulfonylethanamine;N-(2-propan-2-ylsulfonylethyl)spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide;spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid
CID 159222021
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclopropane]-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide;9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxylic acid
CID 159346756
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid
CID 159546520
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid
CID 159691368
5,5,7,7-Tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid
CID 160007636
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carbonyl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid
CID 160107326
N-(1,1-dioxothian-4-yl)-5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(thian-4-yl)-6,9-dihydrocarbazole-3-carboxamide
CID 160144870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)cc23)C1=O.CC1(C)CC2(CCC2)c2c([nH]c3ccc(C(=O)O)cc23)C1=O.NC1CCS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is FSDDKNLECSXJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S.C18H19NO3.C4H9NO2S/c1-21(2)12-22(7-3-8-22)17-15-10-13(4-5-16(15)24-18(17)19(21)25)20(26)23-14-6-9-29(27,28)11-14;1-17(2)9-18(6-3-7-18)13-11-8-10(16(21)22)4-5-12(11)19-14(13)15(17)20;5-4-1-2-8(6,7)3-4/h4-5,10,14,24H,3,6-9,11-12H2,1-2H3,(H,23,26);4-5,8,19H,3,6-7,9H2,1-2H3,(H,21,22);4H,1-3,5H2.
What are the key properties of 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?
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 has a molecular weight of 847.07 g/mol, XLogP of 6.15, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158125655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).