2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid

C23H27N4O4P — CID 175185991

IUPAC2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)nc(C=Cc3cccnc3)nc12
InChIInChI=1S/C23H27N4O4P/c1-31-20-6-2-5-19-22(20)25-21(8-7-18-4-3-12-24-16-18)26-23(19)27-13-9-17(10-14-27)11-15-32(28,29)30/h2-8,12,16-17H,9-11,13-15H2,1H3,(H2,28,29,30)
InChIKeySMAAQNZTRQSFGG-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.99
Rot. Bonds7

About 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 175185991) has the molecular formula C23H27N4O4P and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID175185991
Molecular FormulaC23H27N4O4P
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)nc(C=Cc3cccnc3)nc12
InChIInChI=1S/C23H27N4O4P/c1-31-20-6-2-5-19-22(20)25-21(8-7-18-4-3-12-24-16-18)26-23(19)27-13-9-17(10-14-27)11-15-32(28,29)30/h2-8,12,16-17H,9-11,13-15H2,1H3,(H2,28,29,30)
InChIKeySMAAQNZTRQSFGG-UHFFFAOYSA-N
XLogP3.99
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid (CID 175185991) is 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid is COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)nc(C=Cc3cccnc3)nc12.
What is the InChIKey of 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is SMAAQNZTRQSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O4P/c1-31-20-6-2-5-19-22(20)25-21(8-7-18-4-3-12-24-16-18)26-23(19)27-13-9-17(10-14-27)11-15-32(28,29)30/h2-8,12,16-17H,9-11,13-15H2,1H3,(H2,28,29,30).
What are the key properties of 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 454.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 175185991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).