6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

C22H25N3O4 — CID 5307222

IUPAC6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3ccccn3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-7-5-6-8-23-15)16-9-19(28-3)20(29-4)10-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)
InChIKeyBFFXLPPVVYEMNT-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.00
Rot. Bonds7

About 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 5307222) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
PubChem CID5307222
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3ccccn3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-7-5-6-8-23-15)16-9-19(28-3)20(29-4)10-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)
InChIKeyBFFXLPPVVYEMNT-UHFFFAOYSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide (CID 5307222) is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide is COc1cc2c(C(=O)NCc3ccccn3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is BFFXLPPVVYEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-7-5-6-8-23-15)16-9-19(28-3)20(29-4)10-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26).
What are the key properties of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 5307222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).