1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid

C16H19N3O2 — CID 106766526

IUPAC1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
SMILESCN1CCCN(c2ncc(C(=O)O)c3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c1-18-7-4-8-19(10-9-18)15-13-6-3-2-5-12(13)14(11-17-15)16(20)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21)
InChIKeyANIKFZXENPAWGD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.07
Rot. Bonds2

About 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid

1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106766526) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106766526
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
SMILESCN1CCCN(c2ncc(C(=O)O)c3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c1-18-7-4-8-19(10-9-18)15-13-6-3-2-5-12(13)14(11-17-15)16(20)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21)
InChIKeyANIKFZXENPAWGD-UHFFFAOYSA-N
XLogP2.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 5052677
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
N-methyl-1-[1-(4-methyl-1,4-diazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106774974
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
CID 43343434
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid (CID 106766526) is 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid is CN1CCCN(c2ncc(C(=O)O)c3ccccc23)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is ANIKFZXENPAWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-7-4-8-19(10-9-18)15-13-6-3-2-5-12(13)14(11-17-15)16(20)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21).
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).