tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

C34H34N2O10 — CID 10532059

IUPACtetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCOC(=O)C1=CN(C(C)=O)C2C(C(=O)OC)(C3N(C(C)=O)C=C(C(=O)OC)[C@H](c4ccccc4)C23C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C34H34N2O10/c1-19(37)35-17-23(27(39)43-3)25(21-13-9-7-10-14-21)33(31(41)45-5)29(35)34(32(42)46-6)26(22-15-11-8-12-16-22)24(28(40)44-4)18-36(20(2)38)30(33)34/h7-18,25-26,29-30H,1-6H3/t25-,26+,29?,30?,33?,34?
InChIKeyKSBJJBCXNXNKKH-GHWWVECRSA-N
MW630.65 g/mol
LogP2.46
Rot. Bonds6

About tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (PubChem CID 10532059) has the molecular formula C34H34N2O10 and a molecular weight of 630.65 g/mol. Its IUPAC name is tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
PubChem CID10532059
Molecular FormulaC34H34N2O10
Molecular Weight630.65 g/mol
Exact Mass630.22
IUPAC Nametetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCOC(=O)C1=CN(C(C)=O)C2C(C(=O)OC)(C3N(C(C)=O)C=C(C(=O)OC)[C@H](c4ccccc4)C23C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C34H34N2O10/c1-19(37)35-17-23(27(39)43-3)25(21-13-9-7-10-14-21)33(31(41)45-5)29(35)34(32(42)46-6)26(22-15-11-8-12-16-22)24(28(40)44-4)18-36(20(2)38)30(33)34/h7-18,25-26,29-30H,1-6H3/t25-,26+,29?,30?,33?,34?
InChIKeyKSBJJBCXNXNKKH-GHWWVECRSA-N
XLogP2.46
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate 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

dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
CID 10876346
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
CID 101169334
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
methyl 5-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 132543701
dimethyl (2S,5S)-3-methyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 10043756
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate
CID 10732911

Frequently Asked Questions

What is the IUPAC name of tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The IUPAC name of tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (CID 10532059) is tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.
What is the SMILES notation for tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The canonical SMILES for tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is COC(=O)C1=CN(C(C)=O)C2C(C(=O)OC)(C3N(C(C)=O)C=C(C(=O)OC)[C@H](c4ccccc4)C23C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The InChIKey is KSBJJBCXNXNKKH-GHWWVECRSA-N. The full InChI is InChI=1S/C34H34N2O10/c1-19(37)35-17-23(27(39)43-3)25(21-13-9-7-10-14-21)33(31(41)45-5)29(35)34(32(42)46-6)26(22-15-11-8-12-16-22)24(28(40)44-4)18-36(20(2)38)30(33)34/h7-18,25-26,29-30H,1-6H3/t25-,26+,29?,30?,33?,34?.
What are the key properties of tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate has a molecular weight of 630.65 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (6S,12R)-3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is sourced from PubChem (CID 10532059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).