3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone

C16H21N3O5 — CID 119638114

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O5/c1-23-14-7-12(13(19(21)22)8-15(14)24-2)16(20)18-6-5-10-3-4-11(9-18)17-10/h7-8,10-11,17H,3-6,9H2,1-2H3
InChIKeyINTCTDBNXLINNF-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.58
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 119638114) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID119638114
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O5/c1-23-14-7-12(13(19(21)22)8-15(14)24-2)16(20)18-6-5-10-3-4-11(9-18)17-10/h7-8,10-11,17H,3-6,9H2,1-2H3
InChIKeyINTCTDBNXLINNF-UHFFFAOYSA-N
XLogP1.58
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119635399
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 119638114) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is INTCTDBNXLINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-23-14-7-12(13(19(21)22)8-15(14)24-2)16(20)18-6-5-10-3-4-11(9-18)17-10/h7-8,10-11,17H,3-6,9H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 335.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 119638114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).