[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

C27H26N4O — CID 2965723

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C27H26N4O/c1-20-6-2-3-7-22(20)19-30-14-16-31(17-15-30)27(32)24-18-26(21-10-12-28-13-11-21)29-25-9-5-4-8-23(24)25/h2-13,18H,14-17,19H2,1H3
InChIKeyQKSVNBWCNXZWFH-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.56
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (PubChem CID 2965723) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
PubChem CID2965723
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C27H26N4O/c1-20-6-2-3-7-22(20)19-30-14-16-31(17-15-30)27(32)24-18-26(21-10-12-28-13-11-21)29-25-9-5-4-8-23(24)25/h2-13,18H,14-17,19H2,1H3
InChIKeyQKSVNBWCNXZWFH-UHFFFAOYSA-N
XLogP4.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (CID 2965723) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The InChIKey is QKSVNBWCNXZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-20-6-2-3-7-22(20)19-30-14-16-31(17-15-30)27(32)24-18-26(21-10-12-28-13-11-21)29-25-9-5-4-8-23(24)25/h2-13,18H,14-17,19H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is sourced from PubChem (CID 2965723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).