Etripamil

C27H36N2O4 — CID 91824132

IUPACmethyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChIInChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
InChIKeyVAZNEHLGJGSQEL-MHZLTWQESA-N
MW452.60 g/mol
LogP3.70
Rot. Bonds13

About Etripamil

Etripamil (PubChem CID 91824132) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.

Molecular Properties

Compound NameEtripamil
PubChem CID91824132
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
SMILESCC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChIInChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
InChIKeyVAZNEHLGJGSQEL-MHZLTWQESA-N
XLogP3.70
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity645

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Etripamil?
The IUPAC name of Etripamil (CID 91824132) is methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate.
What is the SMILES notation for Etripamil?
The canonical SMILES for Etripamil is CC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC.
What is the InChIKey of Etripamil?
The InChIKey is VAZNEHLGJGSQEL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1.
What are the key properties of Etripamil?
Etripamil has a molecular weight of 452.60 g/mol, XLogP of 3.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Etripamil is sourced from PubChem (CID 91824132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).