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

C33H34ClN7O2S — CID 177373897

IUPAC(E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C33H34ClN7O2S/c1-20-21(2)44-33-30(20)31(25-7-9-26(34)10-8-25)37-27(32-39-38-22(3)41(32)33)17-29(43)40-15-12-24(13-16-40)19-36-28(42)11-6-23-5-4-14-35-18-23/h4-11,14,18,24,27H,12-13,15-17,19H2,1-3H3,(H,36,42)/b11-6+/t27-/m0/s1
InChIKeyTXVOGIKLDMWLTF-NBHGYFDZSA-N
MW628.20 g/mol
LogP5.65
Rot. Bonds7

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

(E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373897) has the molecular formula C33H34ClN7O2S and a molecular weight of 628.20 g/mol. Its IUPAC name is (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373897
Molecular FormulaC33H34ClN7O2S
Molecular Weight628.20 g/mol
Exact Mass627.22
IUPAC Name(E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C33H34ClN7O2S/c1-20-21(2)44-33-30(20)31(25-7-9-26(34)10-8-25)37-27(32-39-38-22(3)41(32)33)17-29(43)40-15-12-24(13-16-40)19-36-28(42)11-6-23-5-4-14-35-18-23/h4-11,14,18,24,27H,12-13,15-17,19H2,1-3H3,(H,36,42)/b11-6+/t27-/m0/s1
InChIKeyTXVOGIKLDMWLTF-NBHGYFDZSA-N
XLogP5.65
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.20
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide (CID 177373897) is (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is TXVOGIKLDMWLTF-NBHGYFDZSA-N. The full InChI is InChI=1S/C33H34ClN7O2S/c1-20-21(2)44-33-30(20)31(25-7-9-26(34)10-8-25)37-27(32-39-38-22(3)41(32)33)17-29(43)40-15-12-24(13-16-40)19-36-28(42)11-6-23-5-4-14-35-18-23/h4-11,14,18,24,27H,12-13,15-17,19H2,1-3H3,(H,36,42)/b11-6+/t27-/m0/s1.
What are the key properties of (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 628.20 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[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]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).