3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride

C21H32Cl2N2O4 — CID 13136997

IUPAC3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride
SMILESCCN(CC)C(C)CN1CCc2c(c(=O)oc3cc(OC)c(OC)cc23)C1.Cl.Cl
InChIInChI=1S/C21H30N2O4.2ClH/c1-6-23(7-2)14(3)12-22-9-8-15-16-10-19(25-4)20(26-5)11-18(16)27-21(24)17(15)13-22;;/h10-11,14H,6-9,12-13H2,1-5H3;2*1H
InChIKeyFKOSHJBDHBCJGY-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.74
Rot. Bonds7

About 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride

3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride (PubChem CID 13136997) has the molecular formula C21H32Cl2N2O4 and a molecular weight of 447.40 g/mol. Its IUPAC name is 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride
PubChem CID13136997
Molecular FormulaC21H32Cl2N2O4
Molecular Weight447.40 g/mol
Exact Mass446.17
IUPAC Name3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride
SMILESCCN(CC)C(C)CN1CCc2c(c(=O)oc3cc(OC)c(OC)cc23)C1.Cl.Cl
InChIInChI=1S/C21H30N2O4.2ClH/c1-6-23(7-2)14(3)12-22-9-8-15-16-10-19(25-4)20(26-5)11-18(16)27-21(24)17(15)13-22;;/h10-11,14H,6-9,12-13H2,1-5H3;2*1H
InChIKeyFKOSHJBDHBCJGY-UHFFFAOYSA-N
XLogP3.74
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?
The IUPAC name of 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride (CID 13136997) is 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride.
What is the SMILES notation for 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?
The canonical SMILES for 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride is CCN(CC)C(C)CN1CCc2c(c(=O)oc3cc(OC)c(OC)cc23)C1.Cl.Cl.
What is the InChIKey of 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?
The InChIKey is FKOSHJBDHBCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.2ClH/c1-6-23(7-2)14(3)12-22-9-8-15-16-10-19(25-4)20(26-5)11-18(16)27-21(24)17(15)13-22;;/h10-11,14H,6-9,12-13H2,1-5H3;2*1H.
What are the key properties of 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?
3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride has a molecular weight of 447.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)propyl]-8,9-dimethoxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride is sourced from PubChem (CID 13136997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).