5-(3-methyl-1,4-diazepan-1-yl)isoquinoline

C15H19N3 — CID 64945525

IUPAC5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
SMILESCC1CN(c2cccc3cnccc23)CCCN1
InChIInChI=1S/C15H19N3/c1-12-11-18(9-3-7-17-12)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3
InChIKeyDXQHXOCCAJHFCM-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.42
Rot. Bonds1

About 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline

5-(3-methyl-1,4-diazepan-1-yl)isoquinoline (PubChem CID 64945525) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline.

Molecular Properties

Compound Name5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
PubChem CID64945525
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
SMILESCC1CN(c2cccc3cnccc23)CCCN1
InChIInChI=1S/C15H19N3/c1-12-11-18(9-3-7-17-12)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3
InChIKeyDXQHXOCCAJHFCM-UHFFFAOYSA-N
XLogP2.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline?
The IUPAC name of 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline (CID 64945525) is 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline.
What is the SMILES notation for 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline?
The canonical SMILES for 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline is CC1CN(c2cccc3cnccc23)CCCN1.
What is the InChIKey of 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline?
The InChIKey is DXQHXOCCAJHFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-11-18(9-3-7-17-12)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3.
What are the key properties of 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline?
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline has a molecular weight of 241.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,4-diazepan-1-yl)isoquinoline is sourced from PubChem (CID 64945525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).