2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

C29H34N4O2 — CID 53327908

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIInChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3
InChIKeyPFLVUDAFKXUKEV-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.36
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 53327908) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
PubChem CID53327908
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIInChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3
InChIKeyPFLVUDAFKXUKEV-UHFFFAOYSA-N
XLogP4.36
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (CID 53327908) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is PFLVUDAFKXUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-35-28-7-3-2-6-27(28)32-20-18-31(19-21-32)15-4-5-16-33-17-12-25-22-24(8-9-26(25)29(33)34)23-10-13-30-14-11-23/h2-3,6-11,13-14,22H,4-5,12,15-21H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 470.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 53327908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).