(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C25H21N3O5 — CID 27717310

IUPAC(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc2ccccc2c1C
InChIInChI=1S/C25H21N3O5/c1-14-16-6-3-4-7-18(16)26-20(22(14)25(31)32-2)13-33-24(30)15-9-10-17-19(12-15)27-21-8-5-11-28(21)23(17)29/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyYWKQOMNXLJMFCK-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.34
Rot. Bonds4

About (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 27717310) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID27717310
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc2ccccc2c1C
InChIInChI=1S/C25H21N3O5/c1-14-16-6-3-4-7-18(16)26-20(22(14)25(31)32-2)13-33-24(30)15-9-10-17-19(12-15)27-21-8-5-11-28(21)23(17)29/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyYWKQOMNXLJMFCK-UHFFFAOYSA-N
XLogP3.34
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 27717310) is (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is COC(=O)c1c(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc2ccccc2c1C.
What is the InChIKey of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is YWKQOMNXLJMFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-14-16-6-3-4-7-18(16)26-20(22(14)25(31)32-2)13-33-24(30)15-9-10-17-19(12-15)27-21-8-5-11-28(21)23(17)29/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3.
What are the key properties of (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 27717310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).