4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

C18H21N3O4 — CID 75502395

IUPAC4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1cc(N2CCOC3(CCOCC3)C2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H21N3O4/c1-13-10-17(15-11-14(21(22)23)2-3-16(15)19-13)20-6-9-25-18(12-20)4-7-24-8-5-18/h2-3,10-11H,4-9,12H2,1H3
InChIKeyDLIQSYWPEYDLIN-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.84
Rot. Bonds2

About 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 75502395) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID75502395
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1cc(N2CCOC3(CCOCC3)C2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H21N3O4/c1-13-10-17(15-11-14(21(22)23)2-3-16(15)19-13)20-6-9-25-18(12-20)4-7-24-8-5-18/h2-3,10-11H,4-9,12H2,1H3
InChIKeyDLIQSYWPEYDLIN-UHFFFAOYSA-N
XLogP2.84
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.84
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

4-(2-methylquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133378282
furan-2-yl-[4-(2-methyl-6-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133451181
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide
CID 75502385
2-methyl-6-nitroquinolin-4-amine
CID 11735841
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479098
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
CID 133479228
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479080
4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133421191

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 75502395) is 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1cc(N2CCOC3(CCOCC3)C2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is DLIQSYWPEYDLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-10-17(15-11-14(21(22)23)2-3-16(15)19-13)20-6-9-25-18(12-20)4-7-24-8-5-18/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 343.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 75502395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).