methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate

C26H30N2O4 — CID 11750886

IUPACmethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)c1
InChIInChI=1S/C26H30N2O4/c1-25(2)13-21-14-26(3,15-25)16-28(21)23(30)17-8-10-20(11-9-17)27-22(29)18-6-5-7-19(12-18)24(31)32-4/h5-12,21H,13-16H2,1-4H3,(H,27,29)
InChIKeyIOYUPSJHLMXVLT-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.77
Rot. Bonds4

About methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate

methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate (PubChem CID 11750886) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate
PubChem CID11750886
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)c1
InChIInChI=1S/C26H30N2O4/c1-25(2)13-21-14-26(3,15-25)16-28(21)23(30)17-8-10-20(11-9-17)27-22(29)18-6-5-7-19(12-18)24(31)32-4/h5-12,21H,13-16H2,1-4H3,(H,27,29)
InChIKeyIOYUPSJHLMXVLT-UHFFFAOYSA-N
XLogP4.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
CID 98057797
N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 2295147
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
CID 91192451
N-(4-methylphenyl)-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamide
CID 2337143
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
2-(6-azabicyclo[3.2.1]octan-6-yl)-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11166156

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate (CID 11750886) is methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)c1.
What is the InChIKey of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate?
The InChIKey is IOYUPSJHLMXVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-25(2)13-21-14-26(3,15-25)16-28(21)23(30)17-8-10-20(11-9-17)27-22(29)18-6-5-7-19(12-18)24(31)32-4/h5-12,21H,13-16H2,1-4H3,(H,27,29).
What are the key properties of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate?
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate has a molecular weight of 434.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 11750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).