5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H32N4O4S — CID 175140330

IUPAC5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCCC3O)sc3c(N)ccc1c23
InChIInChI=1S/C31H32N4O4S/c1-16-15-18(39-17-7-3-2-4-8-17)11-12-19(16)31(34)20-13-14-21(32)27-24(20)25(26(33)29(31)37)28(40-27)30(38)35-22-9-5-6-10-23(22)36/h2-4,7-8,11-15,22-23,26,36H,5-6,9-10,32-34H2,1H3,(H,35,38)
InChIKeyCCQYBQOSVAMFJF-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.40
Rot. Bonds5

About 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175140330) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-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-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175140330
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCCC3O)sc3c(N)ccc1c23
InChIInChI=1S/C31H32N4O4S/c1-16-15-18(39-17-7-3-2-4-8-17)11-12-19(16)31(34)20-13-14-21(32)27-24(20)25(26(33)29(31)37)28(40-27)30(38)35-22-9-5-6-10-23(22)36/h2-4,7-8,11-15,22-23,26,36H,5-6,9-10,32-34H2,1H3,(H,35,38)
InChIKeyCCQYBQOSVAMFJF-UHFFFAOYSA-N
XLogP4.40
TPSA153.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-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-(2-hydroxycyclohexyl)-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 175140330) is 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-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-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-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-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCCC3O)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is CCQYBQOSVAMFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-16-15-18(39-17-7-3-2-4-8-17)11-12-19(16)31(34)20-13-14-21(32)27-24(20)25(26(33)29(31)37)28(40-27)30(38)35-22-9-5-6-10-23(22)36/h2-4,7-8,11-15,22-23,26,36H,5-6,9-10,32-34H2,1H3,(H,35,38).
What are the key properties of 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175140330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).