(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone

C17H16BrN5O2 — CID 163354303

IUPAC(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1CCc2nc3ncc(Br)cc3cc2C1
InChIInChI=1S/C17H16BrN5O2/c1-22-9-13(16(21-22)25-2)17(24)23-4-3-14-11(8-23)5-10-6-12(18)7-19-15(10)20-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyYISPYALJXIZGEV-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.33
Rot. Bonds2

About (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone

(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone (PubChem CID 163354303) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone
PubChem CID163354303
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1CCc2nc3ncc(Br)cc3cc2C1
InChIInChI=1S/C17H16BrN5O2/c1-22-9-13(16(21-22)25-2)17(24)23-4-3-14-11(8-23)5-10-6-12(18)7-19-15(10)20-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyYISPYALJXIZGEV-UHFFFAOYSA-N
XLogP2.33
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The IUPAC name of (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone (CID 163354303) is (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone is COc1nn(C)cc1C(=O)N1CCc2nc3ncc(Br)cc3cc2C1.
What is the InChIKey of (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The InChIKey is YISPYALJXIZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-22-9-13(16(21-22)25-2)17(24)23-4-3-14-11(8-23)5-10-6-12(18)7-19-15(10)20-14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone?
(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone has a molecular weight of 402.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(3-methoxy-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 163354303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).