4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid

C25H28ClN3O5 — CID 18327319

IUPAC4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid
SMILESCOc1cccc2c(=O)n(CCCC3CCN(C(=O)O)CC3)c(COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H28ClN3O5/c1-33-21-6-2-5-20-23(21)27-22(16-34-19-9-7-18(26)8-10-19)29(24(20)30)13-3-4-17-11-14-28(15-12-17)25(31)32/h2,5-10,17H,3-4,11-16H2,1H3,(H,31,32)
InChIKeyTVUOZSZZGGGHHM-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.81
Rot. Bonds8

About 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid

4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid (PubChem CID 18327319) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid
PubChem CID18327319
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid
SMILESCOc1cccc2c(=O)n(CCCC3CCN(C(=O)O)CC3)c(COc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H28ClN3O5/c1-33-21-6-2-5-20-23(21)27-22(16-34-19-9-7-18(26)8-10-19)29(24(20)30)13-3-4-17-11-14-28(15-12-17)25(31)32/h2,5-10,17H,3-4,11-16H2,1H3,(H,31,32)
InChIKeyTVUOZSZZGGGHHM-UHFFFAOYSA-N
XLogP4.81
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid (CID 18327319) is 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid is COc1cccc2c(=O)n(CCCC3CCN(C(=O)O)CC3)c(COc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid?
The InChIKey is TVUOZSZZGGGHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-33-21-6-2-5-20-23(21)27-22(16-34-19-9-7-18(26)8-10-19)29(24(20)30)13-3-4-17-11-14-28(15-12-17)25(31)32/h2,5-10,17H,3-4,11-16H2,1H3,(H,31,32).
What are the key properties of 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid?
4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid has a molecular weight of 485.97 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18327319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).