(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride

C23H26Cl2N2O — CID 44533472

IUPAC(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride
SMILESCC1(C)CN2CCCC2c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc21.Cl
InChIInChI=1S/C23H25ClN2O.ClH/c1-23(2)15-26-13-5-8-21(26)18-14-17(10-11-19(18)23)25-22(27)12-9-16-6-3-4-7-20(16)24;/h3-4,6-7,9-12,14,21H,5,8,13,15H2,1-2H3,(H,25,27);1H/b12-9+;
InChIKeyDKXZDLBGVYJTDL-NBYYMMLRSA-N
MW417.38 g/mol
LogP5.84
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride (PubChem CID 44533472) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride
PubChem CID44533472
Molecular FormulaC23H26Cl2N2O
Molecular Weight417.38 g/mol
Exact Mass416.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride
SMILESCC1(C)CN2CCCC2c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc21.Cl
InChIInChI=1S/C23H25ClN2O.ClH/c1-23(2)15-26-13-5-8-21(26)18-14-17(10-11-19(18)23)25-22(27)12-9-16-6-3-4-7-20(16)24;/h3-4,6-7,9-12,14,21H,5,8,13,15H2,1-2H3,(H,25,27);1H/b12-9+;
InChIKeyDKXZDLBGVYJTDL-NBYYMMLRSA-N
XLogP5.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride (CID 44533472) is (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride is CC1(C)CN2CCCC2c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc21.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride?
The InChIKey is DKXZDLBGVYJTDL-NBYYMMLRSA-N. The full InChI is InChI=1S/C23H25ClN2O.ClH/c1-23(2)15-26-13-5-8-21(26)18-14-17(10-11-19(18)23)25-22(27)12-9-16-6-3-4-7-20(16)24;/h3-4,6-7,9-12,14,21H,5,8,13,15H2,1-2H3,(H,25,27);1H/b12-9+;.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride?
(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride has a molecular weight of 417.38 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44533472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).