7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H30N6O4S — CID 131973857

IUPAC7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C30H30N6O4S/c1-3-23(37)33-19-11-7-8-12-20(19)34-28(38)27-26-25-22(15-16-31-29(25)41-27)36(30(39)35-26)21-13-14-24(32-17(21)2)40-18-9-5-4-6-10-18/h4-6,9-10,13-16,19-20H,3,7-8,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t19-,20+/m0/s1
InChIKeyKBBGBHXCJAVNNH-VQTJNVASSA-N
MW570.68 g/mol
LogP6.04
Rot. Bonds7

About 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 131973857) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID131973857
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C
InChIInChI=1S/C30H30N6O4S/c1-3-23(37)33-19-11-7-8-12-20(19)34-28(38)27-26-25-22(15-16-31-29(25)41-27)36(30(39)35-26)21-13-14-24(32-17(21)2)40-18-9-5-4-6-10-18/h4-6,9-10,13-16,19-20H,3,7-8,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t19-,20+/m0/s1
InChIKeyKBBGBHXCJAVNNH-VQTJNVASSA-N
XLogP6.04
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[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 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 131973857) is 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)nc1C.
What is the InChIKey of 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KBBGBHXCJAVNNH-VQTJNVASSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-3-23(37)33-19-11-7-8-12-20(19)34-28(38)27-26-25-22(15-16-31-29(25)41-27)36(30(39)35-26)21-13-14-24(32-17(21)2)40-18-9-5-4-6-10-18/h4-6,9-10,13-16,19-20H,3,7-8,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t19-,20+/m0/s1.
What are the key properties of 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 131973857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).