2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C23H28N6O3 — CID 135161461

IUPAC2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4nnn(C)n4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H28N6O3/c1-12(2)32-19-10-17(21-25-27-28(6)26-21)16-7-8-29(23(31)20(16)15(19)5)11-18-13(3)9-14(4)24-22(18)30/h9-10,12H,7-8,11H2,1-6H3,(H,24,30)
InChIKeyFZNRGVDVNMCYIO-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.48
Rot. Bonds5

About 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 135161461) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID135161461
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4nnn(C)n4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H28N6O3/c1-12(2)32-19-10-17(21-25-27-28(6)26-21)16-7-8-29(23(31)20(16)15(19)5)11-18-13(3)9-14(4)24-22(18)30/h9-10,12H,7-8,11H2,1-6H3,(H,24,30)
InChIKeyFZNRGVDVNMCYIO-UHFFFAOYSA-N
XLogP2.48
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 135161461) is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4nnn(C)n4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is FZNRGVDVNMCYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-12(2)32-19-10-17(21-25-27-28(6)26-21)16-7-8-29(23(31)20(16)15(19)5)11-18-13(3)9-14(4)24-22(18)30/h9-10,12H,7-8,11H2,1-6H3,(H,24,30).
What are the key properties of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135161461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).