ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

C41H45NO6 — CID 10770506

IUPACethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
SMILESCC.COc1ccc(N2C(=O)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C39H39NO6.C2H6/c1-38(2)29-18-19-39(38,3)34(28-11-7-9-24-8-5-6-10-27(24)28)35(29)46-37(42)33-30(20-23-12-17-31-32(21-23)45-22-44-31)40(36(33)41)25-13-15-26(43-4)16-14-25;1-2/h5-17,21,29-30,33-35H,18-20,22H2,1-4H3;1-2H3/t29-,30?,33?,34-,35-,39+;/m1./s1
InChIKeyXTDJBBROOPMNTG-VKDKFCQUSA-N
MW647.81 g/mol
LogP8.33
Rot. Bonds7

About ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (PubChem CID 10770506) has the molecular formula C41H45NO6 and a molecular weight of 647.81 g/mol. Its IUPAC name is ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Nameethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
PubChem CID10770506
Molecular FormulaC41H45NO6
Molecular Weight647.81 g/mol
Exact Mass647.32
IUPAC Nameethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
SMILESCC.COc1ccc(N2C(=O)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C39H39NO6.C2H6/c1-38(2)29-18-19-39(38,3)34(28-11-7-9-24-8-5-6-10-27(24)28)35(29)46-37(42)33-30(20-23-12-17-31-32(21-23)45-22-44-31)40(36(33)41)25-13-15-26(43-4)16-14-25;1-2/h5-17,21,29-30,33-35H,18-20,22H2,1-4H3;1-2H3/t29-,30?,33?,34-,35-,39+;/m1./s1
InChIKeyXTDJBBROOPMNTG-VKDKFCQUSA-N
XLogP8.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one
CID 4246636
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10505909
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10555825
[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate
CID 10555847
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10577670
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 10603878
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 10673356
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 10720529
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 10746401
(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 10746767
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10770507
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 10791849

Frequently Asked Questions

What is the IUPAC name of ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (CID 10770506) is ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is CC.COc1ccc(N2C(=O)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The InChIKey is XTDJBBROOPMNTG-VKDKFCQUSA-N. The full InChI is InChI=1S/C39H39NO6.C2H6/c1-38(2)29-18-19-39(38,3)34(28-11-7-9-24-8-5-6-10-27(24)28)35(29)46-37(42)33-30(20-23-12-17-31-32(21-23)45-22-44-31)40(36(33)41)25-13-15-26(43-4)16-14-25;1-2/h5-17,21,29-30,33-35H,18-20,22H2,1-4H3;1-2H3/t29-,30?,33?,34-,35-,39+;/m1./s1.
What are the key properties of ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 647.81 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 10770506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).