(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid

C20H17Cl2N3O2 — CID 157377652

IUPAC(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C20H17Cl2N3O2/c21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)23-11-24-19(16)25-7-1-2-13(10-25)20(26)27/h3-6,8-9,11,13H,1-2,7,10H2,(H,26,27)/t13-/m0/s1
InChIKeySDCQJKACWGROLW-ZDUSSCGKSA-N
MW402.28 g/mol
LogP4.90
Rot. Bonds3

About (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid

(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 157377652) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID157377652
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C20H17Cl2N3O2/c21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)23-11-24-19(16)25-7-1-2-13(10-25)20(26)27/h3-6,8-9,11,13H,1-2,7,10H2,(H,26,27)/t13-/m0/s1
InChIKeySDCQJKACWGROLW-ZDUSSCGKSA-N
XLogP4.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 157377652) is (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.
What is the InChIKey of (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is SDCQJKACWGROLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-14-5-3-12(4-6-14)15-8-16-18(9-17(15)22)23-11-24-19(16)25-7-1-2-13(10-25)20(26)27/h3-6,8-9,11,13H,1-2,7,10H2,(H,26,27)/t13-/m0/s1.
What are the key properties of (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 402.28 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 157377652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).