6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one

C21H22ClIN4O3 — CID 156729374

IUPAC6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(Nc3cc(N4CCC(I)CC4)c([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C21H22ClIN4O3/c1-25-18-4-3-15(10-13(18)2-5-21(25)28)24-17-12-19(20(27(29)30)11-16(17)22)26-8-6-14(23)7-9-26/h3-4,10-12,14,24H,2,5-9H2,1H3
InChIKeyHWCCIRHBUQHGFI-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.30
Rot. Bonds4

About 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one

6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 156729374) has the molecular formula C21H22ClIN4O3 and a molecular weight of 540.79 g/mol. Its IUPAC name is 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID156729374
Molecular FormulaC21H22ClIN4O3
Molecular Weight540.79 g/mol
Exact Mass540.04
IUPAC Name6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(Nc3cc(N4CCC(I)CC4)c([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C21H22ClIN4O3/c1-25-18-4-3-15(10-13(18)2-5-21(25)28)24-17-12-19(20(27(29)30)11-16(17)22)26-8-6-14(23)7-9-26/h3-4,10-12,14,24H,2,5-9H2,1H3
InChIKeyHWCCIRHBUQHGFI-UHFFFAOYSA-N
XLogP5.30
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133453952
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
6-[2-chloro-5-(methylamino)-4-nitroanilino]-3,4-dihydro-1H-quinolin-2-one
CID 156729563
N-(2-chloro-5-methoxy-4-nitrophenyl)-6-methylidene-7,8-dihydro-5H-naphthalen-2-amine;4-chloro-1-N-methyl-3-N-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-6-nitrobenzene-1,3-diamine;N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-1-methyl-2-methylidene-3,4-dihydroquinolin-6-amine;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)-3,4-dihydroquinolin-2-one
CID 167647648
1-(3,4-dichlorophenyl)-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)urea
CID 30376030
N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
CID 50881198
6-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 166204131
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)cyclohexanesulfonamide
CID 40889552
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)cyclohexanecarboxamide
CID 40829137
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one (CID 156729374) is 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(Nc3cc(N4CCC(I)CC4)c([N+](=O)[O-])cc3Cl)ccc21.
What is the InChIKey of 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is HWCCIRHBUQHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN4O3/c1-25-18-4-3-15(10-13(18)2-5-21(25)28)24-17-12-19(20(27(29)30)11-16(17)22)26-8-6-14(23)7-9-26/h3-4,10-12,14,24H,2,5-9H2,1H3.
What are the key properties of 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one?
6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 540.79 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(4-iodopiperidin-1-yl)-4-nitroanilino]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 156729374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).