cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone

C19H22N4O3 — CID 133499155

IUPACcyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)C3CC3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H22N4O3/c1-13-12-17(15-4-2-5-16(23(25)26)18(15)20-13)21-8-3-9-22(11-10-21)19(24)14-6-7-14/h2,4-5,12,14H,3,6-11H2,1H3
InChIKeyDDGSKDRCWZMEJZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds3

About cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133499155) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133499155
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namecyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)C3CC3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H22N4O3/c1-13-12-17(15-4-2-5-16(23(25)26)18(15)20-13)21-8-3-9-22(11-10-21)19(24)14-6-7-14/h2,4-5,12,14H,3,6-11H2,1H3
InChIKeyDDGSKDRCWZMEJZ-UHFFFAOYSA-N
XLogP2.90
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
CID 133437305

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone (CID 133499155) is cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1cc(N2CCCN(C(=O)C3CC3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DDGSKDRCWZMEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-12-17(15-4-2-5-16(23(25)26)18(15)20-13)21-8-3-9-22(11-10-21)19(24)14-6-7-14/h2,4-5,12,14H,3,6-11H2,1H3.
What are the key properties of cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).