1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

C22H24N4O3 — CID 142278618

IUPAC1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESCC(=O)NC1=CC=C(c2cccc3ncnc(N4CCCC(C(=O)O)C4)c23)CC1
InChIInChI=1S/C22H24N4O3/c1-14(27)25-17-9-7-15(8-10-17)18-5-2-6-19-20(18)21(24-13-23-19)26-11-3-4-16(12-26)22(28)29/h2,5-7,9,13,16H,3-4,8,10-12H2,1H3,(H,25,27)(H,28,29)
InChIKeyXVLYZGIFIKLRRD-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.13
Rot. Bonds4

About 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 142278618) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID142278618
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESCC(=O)NC1=CC=C(c2cccc3ncnc(N4CCCC(C(=O)O)C4)c23)CC1
InChIInChI=1S/C22H24N4O3/c1-14(27)25-17-9-7-15(8-10-17)18-5-2-6-19-20(18)21(24-13-23-19)26-11-3-4-16(12-26)22(28)29/h2,5-7,9,13,16H,3-4,8,10-12H2,1H3,(H,25,27)(H,28,29)
InChIKeyXVLYZGIFIKLRRD-UHFFFAOYSA-N
XLogP3.13
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 142278618) is 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is CC(=O)NC1=CC=C(c2cccc3ncnc(N4CCCC(C(=O)O)C4)c23)CC1.
What is the InChIKey of 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is XVLYZGIFIKLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(27)25-17-9-7-15(8-10-17)18-5-2-6-19-20(18)21(24-13-23-19)26-11-3-4-16(12-26)22(28)29/h2,5-7,9,13,16H,3-4,8,10-12H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 142278618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).