6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride

C17H25Cl2N3O — CID 154900377

IUPAC6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride
SMILESCc1cc(C)c2[nH]c(CN[C@H]3CCCNC3)cc(=O)c2c1.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-11-6-12(2)17-15(7-11)16(21)8-14(20-17)10-19-13-4-3-5-18-9-13;;/h6-8,13,18-19H,3-5,9-10H2,1-2H3,(H,20,21);2*1H/t13-;;/m0../s1
InChIKeyJPCDXOYSKXGLIP-GXKRWWSZSA-N
MW358.31 g/mol
LogP2.83
Rot. Bonds3

About 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride

6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride (PubChem CID 154900377) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride
PubChem CID154900377
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride
SMILESCc1cc(C)c2[nH]c(CN[C@H]3CCCNC3)cc(=O)c2c1.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-11-6-12(2)17-15(7-11)16(21)8-14(20-17)10-19-13-4-3-5-18-9-13;;/h6-8,13,18-19H,3-5,9-10H2,1-2H3,(H,20,21);2*1H/t13-;;/m0../s1
InChIKeyJPCDXOYSKXGLIP-GXKRWWSZSA-N
XLogP2.83
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-dimethyl-2-[[[(3R)-2-oxopiperidin-3-yl]amino]methyl]-1H-quinolin-4-one
CID 97134850
2-methyl-4-[(piperidin-3-ylamino)methyl]-1H-pyrimidin-6-one
CID 136740718
N-[(4,5-dimethylthiophen-2-yl)methyl]piperidin-3-amine
CID 65246088
3,5,7-trimethyl-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;hydrochloride
CID 154896293
6,8-dimethyl-2-[[[(2R)-4-methylsulfonylmorpholin-2-yl]methylamino]methyl]-1H-quinolin-4-one
CID 97123849
N-[(6-methylnaphthalen-2-yl)methyl]piperidin-3-amine
CID 115118209
2-ethyl-4-[(piperidin-3-ylamino)methyl]-1H-pyrimidin-6-one
CID 136740724
6,8-dimethyl-2-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72936476
2-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 72845496
(3R)-N-(pyridin-4-ylmethyl)piperidin-3-amine;trihydrochloride
CID 53256507
N-ethylpiperidin-3-amine
CID 21278340
6,8-dimethyl-2-[[3-(pyridin-3-ylamino)propylamino]methyl]-1H-quinolin-4-one
CID 72917872

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride?
The IUPAC name of 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride (CID 154900377) is 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride.
What is the SMILES notation for 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride?
The canonical SMILES for 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride is Cc1cc(C)c2[nH]c(CN[C@H]3CCCNC3)cc(=O)c2c1.Cl.Cl.
What is the InChIKey of 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride?
The InChIKey is JPCDXOYSKXGLIP-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c1-11-6-12(2)17-15(7-11)16(21)8-14(20-17)10-19-13-4-3-5-18-9-13;;/h6-8,13,18-19H,3-5,9-10H2,1-2H3,(H,20,21);2*1H/t13-;;/m0../s1.
What are the key properties of 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride?
6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-quinolin-4-one;dihydrochloride is sourced from PubChem (CID 154900377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).