4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide

C17H16BrN3O2 — CID 59090993

IUPAC4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C(OCBr)=C1C(=O)Nc1ccccn1
InChIInChI=1S/C17H16BrN3O2/c1-21-10-12-6-2-3-7-13(12)16(23-11-18)15(21)17(22)20-14-8-4-5-9-19-14/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyRLJMSIFQEWCIGH-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.20
Rot. Bonds4

About 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide

4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide (PubChem CID 59090993) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide
PubChem CID59090993
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C(OCBr)=C1C(=O)Nc1ccccn1
InChIInChI=1S/C17H16BrN3O2/c1-21-10-12-6-2-3-7-13(12)16(23-11-18)15(21)17(22)20-14-8-4-5-9-19-14/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyRLJMSIFQEWCIGH-UHFFFAOYSA-N
XLogP3.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide?
The IUPAC name of 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide (CID 59090993) is 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2C(OCBr)=C1C(=O)Nc1ccccn1.
What is the InChIKey of 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide?
The InChIKey is RLJMSIFQEWCIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-21-10-12-6-2-3-7-13(12)16(23-11-18)15(21)17(22)20-14-8-4-5-9-19-14/h2-9H,10-11H2,1H3,(H,19,20,22).
What are the key properties of 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide?
4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide has a molecular weight of 374.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59090993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).