1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid

C21H19Cl2N3O2 — CID 134220246

IUPAC1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)c2c(N3CCCC(C(=O)O)C3)ncnc2c1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-7-15(13-4-5-16(22)17(23)9-13)19-18(8-12)24-11-25-20(19)26-6-2-3-14(10-26)21(27)28/h4-5,7-9,11,14H,2-3,6,10H2,1H3,(H,27,28)
InChIKeyKRZHBMQUJXVOED-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.21
Rot. Bonds3

About 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid

1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 134220246) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID134220246
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)c2c(N3CCCC(C(=O)O)C3)ncnc2c1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-7-15(13-4-5-16(22)17(23)9-13)19-18(8-12)24-11-25-20(19)26-6-2-3-14(10-26)21(27)28/h4-5,7-9,11,14H,2-3,6,10H2,1H3,(H,27,28)
InChIKeyKRZHBMQUJXVOED-UHFFFAOYSA-N
XLogP5.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
CID 134220274
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278694
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 157377652
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-ol
CID 134211393
1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206
(Z)-2-[1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-yl]-2-hydrazinylethenamine
CID 142278475
1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134210570

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid (CID 134220246) is 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid is Cc1cc(-c2ccc(Cl)c(Cl)c2)c2c(N3CCCC(C(=O)O)C3)ncnc2c1.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is KRZHBMQUJXVOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-12-7-15(13-4-5-16(22)17(23)9-13)19-18(8-12)24-11-25-20(19)26-6-2-3-14(10-26)21(27)28/h4-5,7-9,11,14H,2-3,6,10H2,1H3,(H,27,28).
What are the key properties of 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid?
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 416.31 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134220246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).