5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C39H42N6O5S — CID 175145901

IUPAC5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1ccccc1Oc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)sc4c(N)ccc2c34)c(C)c1
InChIInChI=1S/C39H42N6O5S/c1-21-17-24(50-29-11-7-6-10-28(29)49-5)12-13-25(21)39(43)26-14-15-27(41)33-30(26)31(32(42)35(39)46)34(51-33)36(47)44-23-9-8-16-45(20-23)37(48)22(19-40)18-38(2,3)4/h6-7,10-15,17-18,23,32H,8-9,16,20,41-43H2,1-5H3,(H,44,47)/b22-18+
InChIKeyCDBGZYNILIYUIF-RELWKKBWSA-N
MW706.87 g/mol
LogP5.59
Rot. Bonds7

About 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175145901) has the molecular formula C39H42N6O5S and a molecular weight of 706.87 g/mol. Its IUPAC name is 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175145901
Molecular FormulaC39H42N6O5S
Molecular Weight706.87 g/mol
Exact Mass706.29
IUPAC Name5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1ccccc1Oc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)sc4c(N)ccc2c34)c(C)c1
InChIInChI=1S/C39H42N6O5S/c1-21-17-24(50-29-11-7-6-10-28(29)49-5)12-13-25(21)39(43)26-14-15-27(41)33-30(26)31(32(42)35(39)46)34(51-33)36(47)44-23-9-8-16-45(20-23)37(48)22(19-40)18-38(2,3)4/h6-7,10-15,17-18,23,32H,8-9,16,20,41-43H2,1-5H3,(H,44,47)/b22-18+
InChIKeyCDBGZYNILIYUIF-RELWKKBWSA-N
XLogP5.59
TPSA186.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138277
5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175137443
5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175147065
5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175135957
methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
CID 175138213
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138368
5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175357544
5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139649
5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134557
5,7,11-triamino-7-[4-(3,5-difluorophenoxy)-2-methylphenyl]-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138322
5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139380
5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175137523

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175145901) is 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1ccccc1Oc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)sc4c(N)ccc2c34)c(C)c1.
What is the InChIKey of 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is CDBGZYNILIYUIF-RELWKKBWSA-N. The full InChI is InChI=1S/C39H42N6O5S/c1-21-17-24(50-29-11-7-6-10-28(29)49-5)12-13-25(21)39(43)26-14-15-27(41)33-30(26)31(32(42)35(39)46)34(51-33)36(47)44-23-9-8-16-45(20-23)37(48)22(19-40)18-38(2,3)4/h6-7,10-15,17-18,23,32H,8-9,16,20,41-43H2,1-5H3,(H,44,47)/b22-18+.
What are the key properties of 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 706.87 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175145901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).