4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide

C32H36N4O2 — CID 44526796

IUPAC4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2
InChIInChI=1S/C32H36N4O2/c1-38-31-4-2-3-29-23-36(18-15-30(29)31)20-19-35-16-13-25(14-17-35)22-34-32(37)28-11-9-27(10-12-28)26-7-5-24(21-33)6-8-26/h2-12,25H,13-20,22-23H2,1H3,(H,34,37)
InChIKeyPWLMEUQFGMYAMU-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.73
Rot. Bonds8

About 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide

4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 44526796) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide
PubChem CID44526796
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2
InChIInChI=1S/C32H36N4O2/c1-38-31-4-2-3-29-23-36(18-15-30(29)31)20-19-35-16-13-25(14-17-35)22-34-32(37)28-11-9-27(10-12-28)26-7-5-24(21-33)6-8-26/h2-12,25H,13-20,22-23H2,1H3,(H,34,37)
InChIKeyPWLMEUQFGMYAMU-UHFFFAOYSA-N
XLogP4.73
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide (CID 44526796) is 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide is COc1cccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2.
What is the InChIKey of 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is PWLMEUQFGMYAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-38-31-4-2-3-29-23-36(18-15-30(29)31)20-19-35-16-13-25(14-17-35)22-34-32(37)28-11-9-27(10-12-28)26-7-5-24(21-33)6-8-26/h2-12,25H,13-20,22-23H2,1H3,(H,34,37).
What are the key properties of 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide?
4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 508.67 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44526796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).