1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid

C16H19N3O2 — CID 43343434

IUPAC1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c1-18-7-4-8-19(10-9-18)15-13-6-3-2-5-12(13)11-14(17-15)16(20)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21)
InChIKeyVSVZJDPGIAKMBH-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.07
Rot. Bonds2

About 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid

1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid (PubChem CID 43343434) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
PubChem CID43343434
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c1-18-7-4-8-19(10-9-18)15-13-6-3-2-5-12(13)11-14(17-15)16(20)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21)
InChIKeyVSVZJDPGIAKMBH-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid (CID 43343434) is 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid is CN1CCCN(c2nc(C(=O)O)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid?
The InChIKey is VSVZJDPGIAKMBH-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)11-14(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-3-carboxylic acid?
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-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-3-carboxylic acid is sourced from PubChem (CID 43343434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).