dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate

C24H22N2O4 — CID 11069454

IUPACdimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(c3ccccc3)C[C@@]12c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-29-19(27)23-17-13-18(17)24(26-25-23,20(28)30-2)22(16-11-7-4-8-12-16)14-21(22,23)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-,22+,23+,24-
InChIKeyJBSKLJUKTCERET-CTNSQQCQSA-N
MW402.45 g/mol
LogP3.21
Rot. Bonds4

About dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate

dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate (PubChem CID 11069454) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
PubChem CID11069454
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namedimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(c3ccccc3)C[C@@]12c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-29-19(27)23-17-13-18(17)24(26-25-23,20(28)30-2)22(16-11-7-4-8-12-16)14-21(22,23)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-,22+,23+,24-
InChIKeyJBSKLJUKTCERET-CTNSQQCQSA-N
XLogP3.21
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate 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

methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
methyl (1S)-1-amino-2,2-diphenylcyclopropane-1-carboxylate
CID 129408452
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 6-phenyltricyclo[4.1.0.01,3]heptane-3-carboxylate
CID 178096692
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
CID 12722356
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl (1R)-2,2-diphenyl-1-pyridin-2-ylcyclopropane-1-carboxylate
CID 10958456
methyl 1-hydroxy-5,5-diphenylcyclopent-2-ene-1-carboxylate
CID 14434450
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate (CID 11069454) is dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate is COC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(c3ccccc3)C[C@@]12c1ccccc1.
What is the InChIKey of dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The InChIKey is JBSKLJUKTCERET-CTNSQQCQSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-19(27)23-17-13-18(17)24(26-25-23,20(28)30-2)22(16-11-7-4-8-12-16)14-21(22,23)15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-,22+,23+,24-.
What are the key properties of dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate is sourced from PubChem (CID 11069454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).