(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine

C24H35N3O2 — CID 125497952

IUPAC(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC1C[C@@H]2CC(N3[C@H]4CCC[C@H]3CC(Nc3ccccc3[N+](=O)[O-])C4)C[C@H](C1)C2
InChIInChI=1S/C24H35N3O2/c1-16-9-17-11-18(10-16)13-22(12-17)26-20-5-4-6-21(26)15-19(14-20)25-23-7-2-3-8-24(23)27(28)29/h2-3,7-8,16-22,25H,4-6,9-15H2,1H3/t16?,17-,18+,20-,21-,22?/m0/s1
InChIKeyMKWMOZRIOWELKG-SBCDTRHOSA-N
MW397.56 g/mol
LogP5.61
Rot. Bonds4

About (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 125497952) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID125497952
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC1C[C@@H]2CC(N3[C@H]4CCC[C@H]3CC(Nc3ccccc3[N+](=O)[O-])C4)C[C@H](C1)C2
InChIInChI=1S/C24H35N3O2/c1-16-9-17-11-18(10-16)13-22(12-17)26-20-5-4-6-21(26)15-19(14-20)25-23-7-2-3-8-24(23)27(28)29/h2-3,7-8,16-22,25H,4-6,9-15H2,1H3/t16?,17-,18+,20-,21-,22?/m0/s1
InChIKeyMKWMOZRIOWELKG-SBCDTRHOSA-N
XLogP5.61
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 125497952) is (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine is CC1C[C@@H]2CC(N3[C@H]4CCC[C@H]3CC(Nc3ccccc3[N+](=O)[O-])C4)C[C@H](C1)C2.
What is the InChIKey of (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is MKWMOZRIOWELKG-SBCDTRHOSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-16-9-17-11-18(10-16)13-22(12-17)26-20-5-4-6-21(26)15-19(14-20)25-23-7-2-3-8-24(23)27(28)29/h2-3,7-8,16-22,25H,4-6,9-15H2,1H3/t16?,17-,18+,20-,21-,22?/m0/s1.
What are the key properties of (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 397.56 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 125497952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).