3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one

C20H20N4O4 — CID 133394722

IUPAC3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCOc1ccc2c(c1)CCN(c1nc3ccccn3c(=O)c1[N+](=O)[O-])C2
InChIInChI=1S/C20H20N4O4/c1-2-11-28-16-7-6-15-13-22(10-8-14(15)12-16)19-18(24(26)27)20(25)23-9-4-3-5-17(23)21-19/h3-7,9,12H,2,8,10-11,13H2,1H3
InChIKeyXFSJYMFAUGVPCK-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.95
Rot. Bonds5

About 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 133394722) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID133394722
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCOc1ccc2c(c1)CCN(c1nc3ccccn3c(=O)c1[N+](=O)[O-])C2
InChIInChI=1S/C20H20N4O4/c1-2-11-28-16-7-6-15-13-22(10-8-14(15)12-16)19-18(24(26)27)20(25)23-9-4-3-5-17(23)21-19/h3-7,9,12H,2,8,10-11,13H2,1H3
InChIKeyXFSJYMFAUGVPCK-UHFFFAOYSA-N
XLogP2.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one (CID 133394722) is 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one is CCCOc1ccc2c(c1)CCN(c1nc3ccccn3c(=O)c1[N+](=O)[O-])C2.
What is the InChIKey of 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XFSJYMFAUGVPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-11-28-16-7-6-15-13-22(10-8-14(15)12-16)19-18(24(26)27)20(25)23-9-4-3-5-17(23)21-19/h3-7,9,12H,2,8,10-11,13H2,1H3.
What are the key properties of 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 380.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133394722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).