1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid

C20H23N5O3 — CID 167806447

IUPAC1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESNc1nc(CN2CCN(C(=O)C3(C(=O)O)CC=CC3)CC2)nc2ccccc12
InChIInChI=1S/C20H23N5O3/c21-17-14-5-1-2-6-15(14)22-16(23-17)13-24-9-11-25(12-10-24)18(26)20(19(27)28)7-3-4-8-20/h1-6H,7-13H2,(H,27,28)(H2,21,22,23)
InChIKeyXGSGVECZSZQUCH-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.28
Rot. Bonds4

About 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 167806447) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID167806447
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESNc1nc(CN2CCN(C(=O)C3(C(=O)O)CC=CC3)CC2)nc2ccccc12
InChIInChI=1S/C20H23N5O3/c21-17-14-5-1-2-6-15(14)22-16(23-17)13-24-9-11-25(12-10-24)18(26)20(19(27)28)7-3-4-8-20/h1-6H,7-13H2,(H,27,28)(H2,21,22,23)
InChIKeyXGSGVECZSZQUCH-UHFFFAOYSA-N
XLogP1.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
1-[(4-aminoquinazolin-2-yl)methyl]-4-methylpiperidin-4-ol
CID 80702487
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 30648593
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33120826
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
N-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166411504
N-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 37129953
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 37131059

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid (CID 167806447) is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid is Nc1nc(CN2CCN(C(=O)C3(C(=O)O)CC=CC3)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is XGSGVECZSZQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c21-17-14-5-1-2-6-15(14)22-16(23-17)13-24-9-11-25(12-10-24)18(26)20(19(27)28)7-3-4-8-20/h1-6H,7-13H2,(H,27,28)(H2,21,22,23).
What are the key properties of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 167806447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).