3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid

C29H29N3O3 — CID 7137888

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
SMILESCc1[nH]c2c(C(=O)O)cccc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35)
InChIKeyYEPBDRYYERDBDS-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.44
Rot. Bonds6

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid

3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid (PubChem CID 7137888) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
PubChem CID7137888
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
SMILESCc1[nH]c2c(C(=O)O)cccc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35)
InChIKeyYEPBDRYYERDBDS-UHFFFAOYSA-N
XLogP4.44
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid (CID 7137888) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid is Cc1[nH]c2c(C(=O)O)cccc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid?
The InChIKey is YEPBDRYYERDBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid is sourced from PubChem (CID 7137888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).