(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C24H20BrN3O3 — CID 2479490

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C24H20BrN3O3/c25-15-10-11-21-26-16(12-22(29)28(21)13-15)14-31-24(30)23-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)23/h4-5,7,9-13H,1-3,6,8,14H2
InChIKeyHPXFROREXVVQQQ-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.63
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 2479490) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID2479490
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C24H20BrN3O3/c25-15-10-11-21-26-16(12-22(29)28(21)13-15)14-31-24(30)23-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)23/h4-5,7,9-13H,1-3,6,8,14H2
InChIKeyHPXFROREXVVQQQ-UHFFFAOYSA-N
XLogP4.63
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 2479490) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is HPXFROREXVVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c25-15-10-11-21-26-16(12-22(29)28(21)13-15)14-31-24(30)23-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)23/h4-5,7,9-13H,1-3,6,8,14H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 478.35 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 2479490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).