ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate

C27H26N2O4 — CID 176502152

IUPACethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3c(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)cccc23)cc1
InChIInChI=1S/C27H26N2O4/c1-2-33-27(32)18-11-9-17(10-12-18)21-5-3-7-23-22(21)6-4-8-24(23)26(31)29-19-13-14-20(29)16-28-25(30)15-19/h3-12,19-20H,2,13-16H2,1H3,(H,28,30)/t19-,20+/m1/s1
InChIKeyJTMGGNWAVBQCPC-UXHICEINSA-N
MW442.52 g/mol
LogP4.18
Rot. Bonds4

About ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate

ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate (PubChem CID 176502152) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate
PubChem CID176502152
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Nameethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3c(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)cccc23)cc1
InChIInChI=1S/C27H26N2O4/c1-2-33-27(32)18-11-9-17(10-12-18)21-5-3-7-23-22(21)6-4-8-24(23)26(31)29-19-13-14-20(29)16-28-25(30)15-19/h3-12,19-20H,2,13-16H2,1H3,(H,28,30)/t19-,20+/m1/s1
InChIKeyJTMGGNWAVBQCPC-UXHICEINSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate with MolForge

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Related Compounds

2-methyl-2-[4-[6-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]phenyl]propanenitrile
CID 176503891
3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 139008258
(1S,6R)-9-[5-(1H-indazol-4-yl)naphthalene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 175643602
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate
CID 175644845
ethyl 4-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218078
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
ethyl 6-[(5-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylate
CID 107143719
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 170502843

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate (CID 176502152) is ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3c(C(=O)N4[C@@H]5CC[C@H]4CNC(=O)C5)cccc23)cc1.
What is the InChIKey of ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate?
The InChIKey is JTMGGNWAVBQCPC-UXHICEINSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-2-33-27(32)18-11-9-17(10-12-18)21-5-3-7-23-22(21)6-4-8-24(23)26(31)29-19-13-14-20(29)16-28-25(30)15-19/h3-12,19-20H,2,13-16H2,1H3,(H,28,30)/t19-,20+/m1/s1.
What are the key properties of ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate?
ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate is sourced from PubChem (CID 176502152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).