3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C18H24N4O3 — CID 119636296

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H24N4O3/c23-18(21-10-7-14-4-5-15(12-21)19-14)13-3-6-16(17(11-13)22(24)25)20-8-1-2-9-20/h3,6,11,14-15,19H,1-2,4-5,7-10,12H2
InChIKeyPXPRCUBWMRKGRD-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.16
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 119636296) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID119636296
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H24N4O3/c23-18(21-10-7-14-4-5-15(12-21)19-14)13-3-6-16(17(11-13)22(24)25)20-8-1-2-9-20/h3,6,11,14-15,19H,1-2,4-5,7-10,12H2
InChIKeyPXPRCUBWMRKGRD-UHFFFAOYSA-N
XLogP2.16
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 119636296) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is PXPRCUBWMRKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-18(21-10-7-14-4-5-15(12-21)19-14)13-3-6-16(17(11-13)22(24)25)20-8-1-2-9-20/h3,6,11,14-15,19H,1-2,4-5,7-10,12H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 344.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 119636296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).