methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate

C50H52N4O4 — CID 139190431

IUPACmethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2.COC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2
InChIInChI=1S/2C25H26N2O2/c2*1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2*2-7,9-12,21H,8,13-17H2,1H3/t2*21-/m11/s1
InChIKeyUZZVHMLJDGNXEF-PRFAJPDFSA-N
MW772.99 g/mol
LogP9.67
Rot. Bonds8

About methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate

methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (PubChem CID 139190431) has the molecular formula C50H52N4O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
PubChem CID139190431
Molecular FormulaC50H52N4O4
Molecular Weight772.99 g/mol
Exact Mass772.40
IUPAC Namemethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2.COC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2
InChIInChI=1S/2C25H26N2O2/c2*1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2*2-7,9-12,21H,8,13-17H2,1H3/t2*21-/m11/s1
InChIKeyUZZVHMLJDGNXEF-PRFAJPDFSA-N
XLogP9.67
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The IUPAC name of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (CID 139190431) is methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.
What is the SMILES notation for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The canonical SMILES for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is COC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2.COC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2.
What is the InChIKey of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The InChIKey is UZZVHMLJDGNXEF-PRFAJPDFSA-N. The full InChI is InChI=1S/2C25H26N2O2/c2*1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2*2-7,9-12,21H,8,13-17H2,1H3/t2*21-/m11/s1.
What are the key properties of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate has a molecular weight of 772.99 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is sourced from PubChem (CID 139190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).