(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C36H40ClN7O2S — CID 177373900

IUPAC(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C36H40ClN7O2S/c1-23-24(2)47-36-33(23)34(28-10-12-29(37)13-11-28)40-30(35-42-41-25(3)44(35)36)21-32(46)43-19-15-26(16-20-43)7-4-5-18-39-31(45)14-9-27-8-6-17-38-22-27/h6,8-14,17,22,26,30H,4-5,7,15-16,18-21H2,1-3H3,(H,39,45)/b14-9+/t30-/m0/s1
InChIKeyISGQPSDURLFFIO-OHTHEKBTSA-N
MW670.28 g/mol
LogP6.82
Rot. Bonds10

About (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373900) has the molecular formula C36H40ClN7O2S and a molecular weight of 670.28 g/mol. Its IUPAC name is (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373900
Molecular FormulaC36H40ClN7O2S
Molecular Weight670.28 g/mol
Exact Mass669.27
IUPAC Name(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C36H40ClN7O2S/c1-23-24(2)47-36-33(23)34(28-10-12-29(37)13-11-28)40-30(35-42-41-25(3)44(35)36)21-32(46)43-19-15-26(16-20-43)7-4-5-18-39-31(45)14-9-27-8-6-17-38-22-27/h6,8-14,17,22,26,30H,4-5,7,15-16,18-21H2,1-3H3,(H,39,45)/b14-9+/t30-/m0/s1
InChIKeyISGQPSDURLFFIO-OHTHEKBTSA-N
XLogP6.82
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.28
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide 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 (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 177373900) is (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ISGQPSDURLFFIO-OHTHEKBTSA-N. The full InChI is InChI=1S/C36H40ClN7O2S/c1-23-24(2)47-36-33(23)34(28-10-12-29(37)13-11-28)40-30(35-42-41-25(3)44(35)36)21-32(46)43-19-15-26(16-20-43)7-4-5-18-39-31(45)14-9-27-8-6-17-38-22-27/h6,8-14,17,22,26,30H,4-5,7,15-16,18-21H2,1-3H3,(H,39,45)/b14-9+/t30-/m0/s1.
What are the key properties of (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 670.28 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).