[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid

C25H37N3O3 — CID 118914874

IUPAC[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid
SMILESCC(C)CC(/C=C/CC(=O)NC1CC2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)O
InChIInChI=1S/C25H37N3O3/c1-18(2)14-20(27-25(30)31)10-6-13-24(29)26-21-15-22-11-7-12-23(16-21)28(22)17-19-8-4-3-5-9-19/h3-6,8-10,18,20-23,27H,7,11-17H2,1-2H3,(H,26,29)(H,30,31)/b10-6+/t20?,21?,22-,23?/m0/s1
InChIKeyJSJAJYLKJQLZJO-KQSPJDJESA-N
MW427.59 g/mol
LogP4.32
Rot. Bonds9

About [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid

[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid (PubChem CID 118914874) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid.

Molecular Properties

Compound Name[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid
PubChem CID118914874
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid
SMILESCC(C)CC(/C=C/CC(=O)NC1CC2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)O
InChIInChI=1S/C25H37N3O3/c1-18(2)14-20(27-25(30)31)10-6-13-24(29)26-21-15-22-11-7-12-23(16-21)28(22)17-19-8-4-3-5-9-19/h3-6,8-10,18,20-23,27H,7,11-17H2,1-2H3,(H,26,29)(H,30,31)/b10-6+/t20?,21?,22-,23?/m0/s1
InChIKeyJSJAJYLKJQLZJO-KQSPJDJESA-N
XLogP4.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(E,4S)-8-[[(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 71732264
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-cyclopentyloxyacetamide
CID 71876739
N-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)morpholine-4-carboxamide
CID 3741735
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
2-chloro-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110280
2-methyl-N-[(1S,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 51685001
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150

Frequently Asked Questions

What is the IUPAC name of [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid?
The IUPAC name of [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid (CID 118914874) is [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid.
What is the SMILES notation for [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid?
The canonical SMILES for [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid is CC(C)CC(/C=C/CC(=O)NC1CC2CCC[C@@H](C1)N2Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid?
The InChIKey is JSJAJYLKJQLZJO-KQSPJDJESA-N. The full InChI is InChI=1S/C25H37N3O3/c1-18(2)14-20(27-25(30)31)10-6-13-24(29)26-21-15-22-11-7-12-23(16-21)28(22)17-19-8-4-3-5-9-19/h3-6,8-10,18,20-23,27H,7,11-17H2,1-2H3,(H,26,29)(H,30,31)/b10-6+/t20?,21?,22-,23?/m0/s1.
What are the key properties of [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid?
[(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid has a molecular weight of 427.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-[[(5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-2-methyl-8-oxooct-5-en-4-yl]carbamic acid is sourced from PubChem (CID 118914874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).