[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone

C22H25N3O2+2 — CID 2138340

IUPAC[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
SMILESCOc1ccc2[nH+]cc(C(=O)c3ccccc3)c(N3CC[NH+](C)CC3)c2c1
InChIInChI=1S/C22H23N3O2/c1-24-10-12-25(13-11-24)21-18-14-17(27-2)8-9-20(18)23-15-19(21)22(26)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3/p+2
InChIKeyKCVXQWDHTGAKST-UHFFFAOYSA-P
MW363.46 g/mol
LogP1.23
Rot. Bonds4

About [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone

[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone (PubChem CID 2138340) has the molecular formula C22H25N3O2+2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
PubChem CID2138340
Molecular FormulaC22H25N3O2+2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
SMILESCOc1ccc2[nH+]cc(C(=O)c3ccccc3)c(N3CC[NH+](C)CC3)c2c1
InChIInChI=1S/C22H23N3O2/c1-24-10-12-25(13-11-24)21-18-14-17(27-2)8-9-20(18)23-15-19(21)22(26)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3/p+2
InChIKeyKCVXQWDHTGAKST-UHFFFAOYSA-P
XLogP1.23
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone
CID 2138448
3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 7184485
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
3-benzoyl-6-methoxychromen-4-one
CID 747889
CID 172864174
CID 172864174
CID 175499515
CID 175499515
[5-methoxy-2-(triazol-2-yl)phenyl]-phenylmethanone
CID 132521712
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
CID 5070114
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxyquinoline-3-carboxylic acid
CID 7137791
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
[4-(azepan-1-yl)quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 20882559
5-methoxy-2-(4-phenylbenzoyl)benzoic acid
CID 69209013

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone?
The IUPAC name of [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone (CID 2138340) is [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone.
What is the SMILES notation for [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone?
The canonical SMILES for [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone is COc1ccc2[nH+]cc(C(=O)c3ccccc3)c(N3CC[NH+](C)CC3)c2c1.
What is the InChIKey of [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone?
The InChIKey is KCVXQWDHTGAKST-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H23N3O2/c1-24-10-12-25(13-11-24)21-18-14-17(27-2)8-9-20(18)23-15-19(21)22(26)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3/p+2.
What are the key properties of [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone?
[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone has a molecular weight of 363.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone is sourced from PubChem (CID 2138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).