3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene

C24H26N2O4 — CID 130375850

IUPAC3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=CC2CN(Cc3ccccc3)CC1CO2
InChIInChI=1S/C24H26N2O4/c1-16-9-23(26(27)28)24(30-19-7-8-19)11-21(16)22-10-20-14-25(13-18(22)15-29-20)12-17-5-3-2-4-6-17/h2-6,9-11,18-20H,7-8,12-15H2,1H3
InChIKeyLSKTXCAJKBBXHI-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.36
Rot. Bonds6

About 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene

3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene (PubChem CID 130375850) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene.

Molecular Properties

Compound Name3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene
PubChem CID130375850
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=CC2CN(Cc3ccccc3)CC1CO2
InChIInChI=1S/C24H26N2O4/c1-16-9-23(26(27)28)24(30-19-7-8-19)11-21(16)22-10-20-14-25(13-18(22)15-29-20)12-17-5-3-2-4-6-17/h2-6,9-11,18-20H,7-8,12-15H2,1H3
InChIKeyLSKTXCAJKBBXHI-UHFFFAOYSA-N
XLogP4.36
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene?
The IUPAC name of 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene (CID 130375850) is 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene.
What is the SMILES notation for 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene?
The canonical SMILES for 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene is Cc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=CC2CN(Cc3ccccc3)CC1CO2.
What is the InChIKey of 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene?
The InChIKey is LSKTXCAJKBBXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-9-23(26(27)28)24(30-19-7-8-19)11-21(16)22-10-20-14-25(13-18(22)15-29-20)12-17-5-3-2-4-6-17/h2-6,9-11,18-20H,7-8,12-15H2,1H3.
What are the key properties of 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene?
3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene has a molecular weight of 406.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-6-oxa-3-azabicyclo[3.2.2]non-8-ene is sourced from PubChem (CID 130375850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).