[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid

C25H31N3O3 — CID 69338795

IUPAC[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)C(=O)O
InChIInChI=1S/C25H31N3O3/c1-17(2)28(25(30)31)15-18-3-5-19(6-4-18)20-7-9-22(10-8-20)26-24(29)23-16-27-13-11-21(23)12-14-27/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1
InChIKeySYKYGXVPBVKVIO-QHCPKHFHSA-N
MW421.54 g/mol
LogP4.52
Rot. Bonds6

About [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid

[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid (PubChem CID 69338795) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid
PubChem CID69338795
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)C(=O)O
InChIInChI=1S/C25H31N3O3/c1-17(2)28(25(30)31)15-18-3-5-19(6-4-18)20-7-9-22(10-8-20)26-24(29)23-16-27-13-11-21(23)12-14-27/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1
InChIKeySYKYGXVPBVKVIO-QHCPKHFHSA-N
XLogP4.52
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid with MolForge

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Related Compounds

[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl N-propan-2-ylcarbamate
CID 58742395
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
CID 69338916
(3R)-N-[4-[4-(benzylsulfonylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 11375684
(3R)-N-[4-(4-formamidophenyl)phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 142994358
N-(4-thiophen-2-ylphenyl)-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 10236954
(3R)-N-[4-[4-[(3-chlorobenzoyl)amino]phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11317947
4-N-benzyl-1-N-phenyl-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109149711
1-N-benzyl-2-N-(4-tert-butylphenyl)-1-N-propan-2-ylcyclopropane-1,2-dicarboxamide
CID 109139840
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-3-aminocyclopentane-1-carboxamide
CID 119792447
1-N-benzyl-1-N-propan-2-yl-2-N-(4-propan-2-yloxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109139859
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid?
The IUPAC name of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid (CID 69338795) is [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid.
What is the SMILES notation for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid?
The canonical SMILES for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid is CC(C)N(Cc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)C(=O)O.
What is the InChIKey of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid?
The InChIKey is SYKYGXVPBVKVIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)28(25(30)31)15-18-3-5-19(6-4-18)20-7-9-22(10-8-20)26-24(29)23-16-27-13-11-21(23)12-14-27/h3-10,17,21,23H,11-16H2,1-2H3,(H,26,29)(H,30,31)/t23-/m0/s1.
What are the key properties of [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid?
[4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid has a molecular weight of 421.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(3R)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl]methyl-propan-2-ylcarbamic acid is sourced from PubChem (CID 69338795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).