4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide

C32H36ClN3O2 — CID 44529065

IUPAC4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESC=CCOc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2
InChIInChI=1S/C32H36ClN3O2/c1-2-22-38-31-5-3-4-27-23-36(19-16-30(27)31)21-20-35-17-14-29(15-18-35)34-32(37)26-8-6-24(7-9-26)25-10-12-28(33)13-11-25/h2-13,29H,1,14-23H2,(H,34,37)
InChIKeyYNPFNEWZSLRMCH-UHFFFAOYSA-N
MW530.11 g/mol
LogP5.82
Rot. Bonds9

About 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide

4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44529065) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44529065
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESC=CCOc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2
InChIInChI=1S/C32H36ClN3O2/c1-2-22-38-31-5-3-4-27-23-36(19-16-30(27)31)21-20-35-17-14-29(15-18-35)34-32(37)26-8-6-24(7-9-26)25-10-12-28(33)13-11-25/h2-13,29H,1,14-23H2,(H,34,37)
InChIKeyYNPFNEWZSLRMCH-UHFFFAOYSA-N
XLogP5.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (CID 44529065) is 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is C=CCOc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2.
What is the InChIKey of 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is YNPFNEWZSLRMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-2-22-38-31-5-3-4-27-23-36(19-16-30(27)31)21-20-35-17-14-29(15-18-35)34-32(37)26-8-6-24(7-9-26)25-10-12-28(33)13-11-25/h2-13,29H,1,14-23H2,(H,34,37).
What are the key properties of 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 530.11 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44529065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).