[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate

C22H21NO4 — CID 100924372

IUPAC[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate
SMILESCCC1(OC(=O)c2ccc3ccccc3c2)[C@@H]2CC[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C22H21NO4/c1-2-22(15-9-10-16(22)18-17(15)19(24)23-20(18)25)27-21(26)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15-18H,2,9-10H2,1H3,(H,23,24,25)/t15-,16+,17-,18+,22?
InChIKeyNXRJFMKHIPAIQV-WFVIJZHKSA-N
MW363.41 g/mol
LogP3.07
Rot. Bonds3

About [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate

[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate (PubChem CID 100924372) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate
PubChem CID100924372
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate
SMILESCCC1(OC(=O)c2ccc3ccccc3c2)[C@@H]2CC[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C22H21NO4/c1-2-22(15-9-10-16(22)18-17(15)19(24)23-20(18)25)27-21(26)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15-18H,2,9-10H2,1H3,(H,23,24,25)/t15-,16+,17-,18+,22?
InChIKeyNXRJFMKHIPAIQV-WFVIJZHKSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate with MolForge

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Related Compounds

(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
CID 134466996
propanoyl naphthalene-2-carboxylate
CID 118192395
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 3-[2-(naphthalene-2-carbonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylate
CID 142671841
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3004346
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
2-propylpentyl naphthalene-2-carboxylate
CID 146351385
(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
CID 134467076

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate?
The IUPAC name of [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate (CID 100924372) is [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate is CCC1(OC(=O)c2ccc3ccccc3c2)[C@@H]2CC[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12.
What is the InChIKey of [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate?
The InChIKey is NXRJFMKHIPAIQV-WFVIJZHKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-22(15-9-10-16(22)18-17(15)19(24)23-20(18)25)27-21(26)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15-18H,2,9-10H2,1H3,(H,23,24,25)/t15-,16+,17-,18+,22?.
What are the key properties of [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate?
[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 100924372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).