6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one

C23H31N3O2 — CID 19897675

IUPAC6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2
InChIInChI=1S/C23H31N3O2/c1-18-15-21-9-14-25(23(27)22(21)16-19(18)2)12-6-11-24(3)10-4-7-20-8-5-13-26(28)17-20/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3
InChIKeyADUXXVDCXHKZDG-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.89
Rot. Bonds8

About 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one

6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 19897675) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
PubChem CID19897675
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2
InChIInChI=1S/C23H31N3O2/c1-18-15-21-9-14-25(23(27)22(21)16-19(18)2)12-6-11-24(3)10-4-7-20-8-5-13-26(28)17-20/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3
InChIKeyADUXXVDCXHKZDG-UHFFFAOYSA-N
XLogP2.89
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one (CID 19897675) is 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one is Cc1cc2c(cc1C)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2.
What is the InChIKey of 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ADUXXVDCXHKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18-15-21-9-14-25(23(27)22(21)16-19(18)2)12-6-11-24(3)10-4-7-20-8-5-13-26(28)17-20/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3.
What are the key properties of 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 381.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19897675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).