5-[(3S)-3-methylpiperazin-1-yl]isoquinoline

C14H17N3 — CID 94873112

IUPAC5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
SMILESC[C@H]1CN(c2cccc3cnccc23)CCN1
InChIInChI=1S/C14H17N3/c1-11-10-17(8-7-16-11)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1
InChIKeyCRWCGRCOXPDTBA-NSHDSACASA-N
MW227.31 g/mol
LogP2.03
Rot. Bonds1

About 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline

5-[(3S)-3-methylpiperazin-1-yl]isoquinoline (PubChem CID 94873112) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
PubChem CID94873112
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
SMILESC[C@H]1CN(c2cccc3cnccc23)CCN1
InChIInChI=1S/C14H17N3/c1-11-10-17(8-7-16-11)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1
InChIKeyCRWCGRCOXPDTBA-NSHDSACASA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-(3-tert-butylpiperazin-1-yl)isoquinoline
CID 64924272
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
5-(2,5-dimethylpiperazin-1-yl)isoquinoline
CID 64936926
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
5-pyrrolidin-1-ylisoquinoline
CID 82582558
(3S)-1-(3-bromo-4-pyridinyl)-3-methylpiperazine
CID 104977557
5-(3,3-diethylpiperazin-1-yl)isoquinoline
CID 64924668
2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923607
1-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-4-yl-2,6-naphthyridine
CID 68596700
8-piperazin-1-ylisoquinoline
CID 21070960
N-[(1-isoquinolin-5-ylpyrrolidin-3-yl)methyl]-2-methylpropan-1-amine
CID 62512922

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The IUPAC name of 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline (CID 94873112) is 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline.
What is the SMILES notation for 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The canonical SMILES for 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline is C[C@H]1CN(c2cccc3cnccc23)CCN1.
What is the InChIKey of 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The InChIKey is CRWCGRCOXPDTBA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3/c1-11-10-17(8-7-16-11)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline has a molecular weight of 227.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-methylpiperazin-1-yl]isoquinoline is sourced from PubChem (CID 94873112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).