4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine

C22H29N3O2 — CID 10292424

IUPAC4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\C2CC3CC(C2)CC(C3)N1C1CCCC1
InChIInChI=1S/C22H29N3O2/c1-14-8-19(25(26)27)6-7-21(14)23-22-17-10-15-9-16(11-17)13-20(12-15)24(22)18-4-2-3-5-18/h6-8,15-18,20H,2-5,9-13H2,1H3/b23-22+
InChIKeyDYRSOQOJXBROQT-GHVJWSGMSA-N
MW367.49 g/mol
LogP5.39
Rot. Bonds3

About 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine

4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine (PubChem CID 10292424) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine.

Molecular Properties

Compound Name4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine
PubChem CID10292424
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\C2CC3CC(C2)CC(C3)N1C1CCCC1
InChIInChI=1S/C22H29N3O2/c1-14-8-19(25(26)27)6-7-21(14)23-22-17-10-15-9-16(11-17)13-20(12-15)24(22)18-4-2-3-5-18/h6-8,15-18,20H,2-5,9-13H2,1H3/b23-22+
InChIKeyDYRSOQOJXBROQT-GHVJWSGMSA-N
XLogP5.39
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine?
The IUPAC name of 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine (CID 10292424) is 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine.
What is the SMILES notation for 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine?
The canonical SMILES for 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\C2CC3CC(C2)CC(C3)N1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine?
The InChIKey is DYRSOQOJXBROQT-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-8-19(25(26)27)6-7-21(14)23-22-17-10-15-9-16(11-17)13-20(12-15)24(22)18-4-2-3-5-18/h6-8,15-18,20H,2-5,9-13H2,1H3/b23-22+.
What are the key properties of 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine?
4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine has a molecular weight of 367.49 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine is sourced from PubChem (CID 10292424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).