(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]-3-pyridin-3-ylprop-2-enamide

C32H32ClN7O2S — CID 177373896

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]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(NC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C32H32ClN7O2S/c1-19-20(2)43-32-29(19)30(23-7-9-24(33)10-8-23)36-26(31-38-37-21(3)40(31)32)17-28(42)39-15-12-25(13-16-39)35-27(41)11-6-22-5-4-14-34-18-22/h4-11,14,18,25-26H,12-13,15-17H2,1-3H3,(H,35,41)/b11-6+/t26-/m0/s1
InChIKeyUDNHUXIKUJNFIO-KDZJVGDTSA-N
MW614.18 g/mol
LogP5.41
Rot. Bonds6

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]-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]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373896) has the molecular formula C32H32ClN7O2S and a molecular weight of 614.18 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]-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]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373896
Molecular FormulaC32H32ClN7O2S
Molecular Weight614.18 g/mol
Exact Mass613.20
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]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(NC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C32H32ClN7O2S/c1-19-20(2)43-32-29(19)30(23-7-9-24(33)10-8-23)36-26(31-38-37-21(3)40(31)32)17-28(42)39-15-12-25(13-16-39)35-27(41)11-6-22-5-4-14-34-18-22/h4-11,14,18,25-26H,12-13,15-17H2,1-3H3,(H,35,41)/b11-6+/t26-/m0/s1
InChIKeyUDNHUXIKUJNFIO-KDZJVGDTSA-N
XLogP5.41
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 55.41
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]-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]-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]-3-pyridin-3-ylprop-2-enamide (CID 177373896) 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]-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]-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]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(NC(=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]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is UDNHUXIKUJNFIO-KDZJVGDTSA-N. The full InChI is InChI=1S/C32H32ClN7O2S/c1-19-20(2)43-32-29(19)30(23-7-9-24(33)10-8-23)36-26(31-38-37-21(3)40(31)32)17-28(42)39-15-12-25(13-16-39)35-27(41)11-6-22-5-4-14-34-18-22/h4-11,14,18,25-26H,12-13,15-17H2,1-3H3,(H,35,41)/b11-6+/t26-/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]-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]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 614.18 g/mol, XLogP of 5.41, 6 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]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).