(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane

C30H44N4O3S — CID 143523442

IUPAC(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane
SMILESCC.CC1/C=C\C=C/CN(C)C(=O)Cn2c1c(C1CCCCCC1)c1ccc(C(=O)NS(=O)N(C)C)cc12
InChIInChI=1S/C28H38N4O3S.C2H6/c1-20-12-8-7-11-17-31(4)25(33)19-32-24-18-22(28(34)29-36(35)30(2)3)15-16-23(24)26(27(20)32)21-13-9-5-6-10-14-21;1-2/h7-8,11-12,15-16,18,20-21H,5-6,9-10,13-14,17,19H2,1-4H3,(H,29,34);1-2H3/b11-7-,12-8-;
InChIKeyUKZJKBDTDNFFBK-AFGGWQTNSA-N
MW540.77 g/mol
LogP5.66
Rot. Bonds4

About (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane

(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane (PubChem CID 143523442) has the molecular formula C30H44N4O3S and a molecular weight of 540.77 g/mol. Its IUPAC name is (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane.

Molecular Properties

Compound Name(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane
PubChem CID143523442
Molecular FormulaC30H44N4O3S
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Name(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane
SMILESCC.CC1/C=C\C=C/CN(C)C(=O)Cn2c1c(C1CCCCCC1)c1ccc(C(=O)NS(=O)N(C)C)cc12
InChIInChI=1S/C28H38N4O3S.C2H6/c1-20-12-8-7-11-17-31(4)25(33)19-32-24-18-22(28(34)29-36(35)30(2)3)15-16-23(24)26(27(20)32)21-13-9-5-6-10-14-21;1-2/h7-8,11-12,15-16,18,20-21H,5-6,9-10,13-14,17,19H2,1-4H3,(H,29,34);1-2H3/b11-7-,12-8-;
InChIKeyUKZJKBDTDNFFBK-AFGGWQTNSA-N
XLogP5.66
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(E)-3-(4-acetylpiperazin-1-yl)-2-methyl-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]-3-cyclohexyl-N-dimethylsulfinamoyl-1-methylindole-6-carboxamide
CID 143427514
10-N,19-dicyclohexyl-10-N-cyclopropyl-15-N-dimethylsulfinamoyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 145476253
13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine
CID 143427692
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid
CID 143186737
2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid
CID 143940399
methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 143523326
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640619
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
3-cyclohexyl-N-dimethylsulfinamoyl-2-(4-methoxyphenyl)-1-[[1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 70961429

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane?
The IUPAC name of (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane (CID 143523442) is (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane.
What is the SMILES notation for (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane?
The canonical SMILES for (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane is CC.CC1/C=C\C=C/CN(C)C(=O)Cn2c1c(C1CCCCCC1)c1ccc(C(=O)NS(=O)N(C)C)cc12.
What is the InChIKey of (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane?
The InChIKey is UKZJKBDTDNFFBK-AFGGWQTNSA-N. The full InChI is InChI=1S/C28H38N4O3S.C2H6/c1-20-12-8-7-11-17-31(4)25(33)19-32-24-18-22(28(34)29-36(35)30(2)3)15-16-23(24)26(27(20)32)21-13-9-5-6-10-14-21;1-2/h7-8,11-12,15-16,18,20-21H,5-6,9-10,13-14,17,19H2,1-4H3,(H,29,34);1-2H3/b11-7-,12-8-;.
What are the key properties of (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane?
(3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane has a molecular weight of 540.77 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-18-cycloheptyl-N-dimethylsulfinamoyl-2,8-dimethyl-9-oxo-8,11-diazatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxamide;ethane is sourced from PubChem (CID 143523442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).