4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid

C22H26N2O4 — CID 139473527

IUPAC4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C/C=C(/c2ncnc3cc(C(=O)O)ccc23)CCCC1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)15-7-5-4-6-14(8-9-15)19-17-11-10-16(20(25)26)12-18(17)23-13-24-19/h8,10-13,15H,4-7,9H2,1-3H3,(H,25,26)/b14-8+
InChIKeyJMSUDZUGILAGCZ-RIYZIHGNSA-N
MW382.46 g/mol
LogP4.63
Rot. Bonds3

About 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid

4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid (PubChem CID 139473527) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid
PubChem CID139473527
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C/C=C(/c2ncnc3cc(C(=O)O)ccc23)CCCC1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)15-7-5-4-6-14(8-9-15)19-17-11-10-16(20(25)26)12-18(17)23-13-24-19/h8,10-13,15H,4-7,9H2,1-3H3,(H,25,26)/b14-8+
InChIKeyJMSUDZUGILAGCZ-RIYZIHGNSA-N
XLogP4.63
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid (CID 139473527) is 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid is CC(C)(C)OC(=O)C1C/C=C(/c2ncnc3cc(C(=O)O)ccc23)CCCC1.
What is the InChIKey of 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid?
The InChIKey is JMSUDZUGILAGCZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)15-7-5-4-6-14(8-9-15)19-17-11-10-16(20(25)26)12-18(17)23-13-24-19/h8,10-13,15H,4-7,9H2,1-3H3,(H,25,26)/b14-8+.
What are the key properties of 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid?
4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-4-[(2-methylpropan-2-yl)oxycarbonyl]cycloocten-1-yl]quinazoline-7-carboxylic acid is sourced from PubChem (CID 139473527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).