2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 135290645) has the molecular formula C31H30ClN7OS and a molecular weight of 584.15 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name	2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID	135290645
Molecular Formula	C31H30ClN7OS
Molecular Weight	584.15 g/mol
Exact Mass	583.19
IUPAC Name	2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide
SMILES	Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CCN(C)CC1)c1nnc(C)n1-2
InChI	InChI=1S/C31H30ClN7OS/c1-19-26(12-11-23-6-4-5-15-33-23)41-31-28(19)29(21-7-9-22(32)10-8-21)35-25(30-37-36-20(2)39(30)31)18-27(40)34-24-13-16-38(3)17-14-24/h4-10,15,24-25H,13-14,16-18H2,1-3H3,(H,34,40)/t25-/m0/s1
InChIKey	HKUMBTIUIKBVJE-VWLOTQADSA-N
XLogP	4.89
TPSA	88.30 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.15
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide (CID 135290645) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide is Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CCN(C)CC1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide?

The InChIKey is HKUMBTIUIKBVJE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30ClN7OS/c1-19-26(12-11-23-6-4-5-15-33-23)41-31-28(19)29(21-7-9-22(32)10-8-21)35-25(30-37-36-20(2)39(30)31)18-27(40)34-24-13-16-38(3)17-14-24/h4-10,15,24-25H,13-14,16-18H2,1-3H3,(H,34,40)/t25-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide?

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 584.15 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 135290645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).