(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C25H20N2O4 — CID 8525817

IUPAC(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCc1ccccc1Oc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C25H20N2O4/c28-24-20-13-12-17(15-21(20)26-23-11-6-14-27(23)24)25(29)30-16-18-7-4-5-10-22(18)31-19-8-2-1-3-9-19/h1-5,7-10,12-13,15H,6,11,14,16H2
InChIKeyXIRCCOOEJUYEKU-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.49
Rot. Bonds5

About (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 8525817) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID8525817
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCc1ccccc1Oc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C25H20N2O4/c28-24-20-13-12-17(15-21(20)26-23-11-6-14-27(23)24)25(29)30-16-18-7-4-5-10-22(18)31-19-8-2-1-3-9-19/h1-5,7-10,12-13,15H,6,11,14,16H2
InChIKeyXIRCCOOEJUYEKU-UHFFFAOYSA-N
XLogP4.49
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
(2-methoxycarbonylfuran-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 18122432
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2641435
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27717310
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525844

Frequently Asked Questions

What is the IUPAC name of (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 8525817) is (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(OCc1ccccc1Oc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is XIRCCOOEJUYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-24-20-13-12-17(15-21(20)26-23-11-6-14-27(23)24)25(29)30-16-18-7-4-5-10-22(18)31-19-8-2-1-3-9-19/h1-5,7-10,12-13,15H,6,11,14,16H2.
What are the key properties of (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 8525817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).