5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C18H23N3O3 — CID 752736

IUPAC5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H23N3O3/c1-3-7-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-5-4-6-14(8-13)21(23)24/h4-6,8,15H,3,7,9-12H2,1-2H3
InChIKeyMIWXVDNVURJNCJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.60
Rot. Bonds4

About 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 752736) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID752736
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H23N3O3/c1-3-7-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-5-4-6-14(8-13)21(23)24/h4-6,8,15H,3,7,9-12H2,1-2H3
InChIKeyMIWXVDNVURJNCJ-UHFFFAOYSA-N
XLogP2.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.60
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

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CID 115282118
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CID 1421177
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CID 102548755
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CID 110539146
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CID 114983283
3-butyl-5-ethyl-2-(3-nitrophenyl)imidazolidin-4-one
CID 83237260
6-(2-methylpropyl)-5-(3-nitrophenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83245377
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
3-(3-methoxy-2-methylpropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83252754
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 752736) is 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCC12CN3CC(C)(CN(C1)C3c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is MIWXVDNVURJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-7-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-5-4-6-14(8-13)21(23)24/h4-6,8,15H,3,7,9-12H2,1-2H3.
What are the key properties of 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 329.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 752736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).