(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide

C34H36ClN7O2S — CID 177373898

IUPAC(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C34H36ClN7O2S/c1-21-22(2)45-34-31(21)32(26-7-9-27(35)10-8-26)38-28(33-40-39-23(3)42(33)34)19-30(44)41-17-13-24(14-18-41)12-16-37-29(43)11-6-25-5-4-15-36-20-25/h4-11,15,20,24,28H,12-14,16-19H2,1-3H3,(H,37,43)/b11-6+/t28-/m0/s1
InChIKeyYFYVCZRWYUUBRH-UAXHHORHSA-N
MW642.23 g/mol
LogP6.04
Rot. Bonds8

About (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373898) has the molecular formula C34H36ClN7O2S and a molecular weight of 642.23 g/mol. Its IUPAC name is (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373898
Molecular FormulaC34H36ClN7O2S
Molecular Weight642.23 g/mol
Exact Mass641.23
IUPAC Name(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C34H36ClN7O2S/c1-21-22(2)45-34-31(21)32(26-7-9-27(35)10-8-26)38-28(33-40-39-23(3)42(33)34)19-30(44)41-17-13-24(14-18-41)12-16-37-29(43)11-6-25-5-4-15-36-20-25/h4-11,15,20,24,28H,12-14,16-19H2,1-3H3,(H,37,43)/b11-6+/t28-/m0/s1
InChIKeyYFYVCZRWYUUBRH-UAXHHORHSA-N
XLogP6.04
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.23
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 177373898) is (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is YFYVCZRWYUUBRH-UAXHHORHSA-N. The full InChI is InChI=1S/C34H36ClN7O2S/c1-21-22(2)45-34-31(21)32(26-7-9-27(35)10-8-26)38-28(33-40-39-23(3)42(33)34)19-30(44)41-17-13-24(14-18-41)12-16-37-29(43)11-6-25-5-4-15-36-20-25/h4-11,15,20,24,28H,12-14,16-19H2,1-3H3,(H,37,43)/b11-6+/t28-/m0/s1.
What are the key properties of (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 642.23 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[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]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).