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

C35H38ClN7O2S — CID 177373899

IUPAC(E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C35H38ClN7O2S/c1-22-23(2)46-35-32(22)33(27-9-11-28(36)12-10-27)39-29(34-41-40-24(3)43(34)35)20-31(45)42-18-14-25(15-19-42)6-5-17-38-30(44)13-8-26-7-4-16-37-21-26/h4,7-13,16,21,25,29H,5-6,14-15,17-20H2,1-3H3,(H,38,44)/b13-8+/t29-/m0/s1
InChIKeyJPFOHPMLFUDPSL-ISXPZDICSA-N
MW656.26 g/mol
LogP6.43
Rot. Bonds9

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

(E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373899) has the molecular formula C35H38ClN7O2S and a molecular weight of 656.26 g/mol. Its IUPAC name is (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373899
Molecular FormulaC35H38ClN7O2S
Molecular Weight656.26 g/mol
Exact Mass655.25
IUPAC Name(E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C35H38ClN7O2S/c1-22-23(2)46-35-32(22)33(27-9-11-28(36)12-10-27)39-29(34-41-40-24(3)43(34)35)20-31(45)42-18-14-25(15-19-42)6-5-17-38-30(44)13-8-26-7-4-16-37-21-26/h4,7-13,16,21,25,29H,5-6,14-15,17-20H2,1-3H3,(H,38,44)/b13-8+/t29-/m0/s1
InChIKeyJPFOHPMLFUDPSL-ISXPZDICSA-N
XLogP6.43
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 56.43
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-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide (CID 177373899) is (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JPFOHPMLFUDPSL-ISXPZDICSA-N. The full InChI is InChI=1S/C35H38ClN7O2S/c1-22-23(2)46-35-32(22)33(27-9-11-28(36)12-10-27)39-29(34-41-40-24(3)43(34)35)20-31(45)42-18-14-25(15-19-42)6-5-17-38-30(44)13-8-26-7-4-16-37-21-26/h4,7-13,16,21,25,29H,5-6,14-15,17-20H2,1-3H3,(H,38,44)/b13-8+/t29-/m0/s1.
What are the key properties of (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 656.26 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[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]propyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).