7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid

C21H28ClN3O7 — CID 171317052

IUPAC7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
SMILESCOC1(CN(C)C)CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CC1.O=CO.O=CO
InChIInChI=1S/C19H24ClN3O3.2CH2O2/c1-22(2)12-19(26-3)6-8-23(9-7-19)18(25)15-11-21-16-10-13(20)4-5-14(16)17(15)24;2*2-1-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,24);2*1H,(H,2,3)
InChIKeyXQQBORGJJJCXMM-UHFFFAOYSA-N
MW469.92 g/mol
LogP1.77
Rot. Bonds4

About 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid

7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid (PubChem CID 171317052) has the molecular formula C21H28ClN3O7 and a molecular weight of 469.92 g/mol. Its IUPAC name is 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid.

Molecular Properties

Compound Name7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
PubChem CID171317052
Molecular FormulaC21H28ClN3O7
Molecular Weight469.92 g/mol
Exact Mass469.16
IUPAC Name7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
SMILESCOC1(CN(C)C)CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CC1.O=CO.O=CO
InChIInChI=1S/C19H24ClN3O3.2CH2O2/c1-22(2)12-19(26-3)6-8-23(9-7-19)18(25)15-11-21-16-10-13(20)4-5-14(16)17(15)24;2*2-1-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,24);2*1H,(H,2,3)
InChIKeyXQQBORGJJJCXMM-UHFFFAOYSA-N
XLogP1.77
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
CID 91639767
3-[4-(aminomethyl)-4-hydroxypiperidine-1-carbonyl]-7-methoxy-1H-quinolin-4-one
CID 138001661
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 155910672
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 163318056
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313
7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447250
7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 70739458

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The IUPAC name of 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid (CID 171317052) is 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid.
What is the SMILES notation for 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The canonical SMILES for 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid is COC1(CN(C)C)CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CC1.O=CO.O=CO.
What is the InChIKey of 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The InChIKey is XQQBORGJJJCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3.2CH2O2/c1-22(2)12-19(26-3)6-8-23(9-7-19)18(25)15-11-21-16-10-13(20)4-5-14(16)17(15)24;2*2-1-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,24);2*1H,(H,2,3).
What are the key properties of 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid has a molecular weight of 469.92 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid is sourced from PubChem (CID 171317052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).