(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone

C23H23N3O4 — CID 133436464

IUPAC(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-14-21(19-4-3-5-20(26(28)29)22(19)24-15)25-12-10-17(11-13-25)23(27)16-6-8-18(30-2)9-7-16/h3-9,14,17H,10-13H2,1-2H3
InChIKeyCHECIUSFMVIGRD-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.56
Rot. Bonds5

About (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone

(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone (PubChem CID 133436464) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
PubChem CID133436464
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-14-21(19-4-3-5-20(26(28)29)22(19)24-15)25-12-10-17(11-13-25)23(27)16-6-8-18(30-2)9-7-16/h3-9,14,17H,10-13H2,1-2H3
InChIKeyCHECIUSFMVIGRD-UHFFFAOYSA-N
XLogP4.56
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
N-(2-methoxyphenyl)-1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxamide
CID 133436640
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
CID 133436964
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
CID 133437306

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone (CID 133436464) is (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone is COc1ccc(C(=O)C2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone?
The InChIKey is CHECIUSFMVIGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-14-21(19-4-3-5-20(26(28)29)22(19)24-15)25-12-10-17(11-13-25)23(27)16-6-8-18(30-2)9-7-16/h3-9,14,17H,10-13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone?
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone has a molecular weight of 405.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 133436464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).