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

C14H17N3 — CID 104977385

IUPAC1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
SMILESC[C@H]1CN(c2nccc3ccccc23)CCN1
InChIInChI=1S/C14H17N3/c1-11-10-17(9-8-15-11)14-13-5-3-2-4-12(13)6-7-16-14/h2-7,11,15H,8-10H2,1H3/t11-/m0/s1
InChIKeyKHSHAHYMECWJKM-NSHDSACASA-N
MW227.31 g/mol
LogP2.03
Rot. Bonds1

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

1-[(3S)-3-methylpiperazin-1-yl]isoquinoline (PubChem CID 104977385) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
PubChem CID104977385
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
SMILESC[C@H]1CN(c2nccc3ccccc23)CCN1
InChIInChI=1S/C14H17N3/c1-11-10-17(9-8-15-11)14-13-5-3-2-4-12(13)6-7-16-14/h2-7,11,15H,8-10H2,1H3/t11-/m0/s1
InChIKeyKHSHAHYMECWJKM-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

6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline
CID 106536890
4-[(3R)-3-methylpiperazin-1-yl]furo[3,2-c]pyridine
CID 106535397
1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline
CID 90334517
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907
1-(3-bromo-2-pyridinyl)-3-methylpiperazine
CID 62478564
2-methyl-4-(3-methylpiperazin-1-yl)thieno[3,2-c]pyridine;dihydrochloride
CID 23155798
1-chloro-4-(3-methylpiperazin-1-yl)phthalazine
CID 76610680
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72930864
3-isoquinolin-1-yl-3-azabicyclo[3.1.0]hexan-6-amine
CID 69122033
4-isoquinolin-1-ylthiomorpholine
CID 171328602

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline (CID 104977385) is 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The canonical SMILES for 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline is C[C@H]1CN(c2nccc3ccccc23)CCN1.
What is the InChIKey of 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
The InChIKey is KHSHAHYMECWJKM-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3/c1-11-10-17(9-8-15-11)14-13-5-3-2-4-12(13)6-7-16-14/h2-7,11,15H,8-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline?
1-[(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 1-[(3S)-3-methylpiperazin-1-yl]isoquinoline is sourced from PubChem (CID 104977385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).