methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide

C53H69N7O6 — CID 161118792

About methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide

methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide (PubChem CID 161118792) has the molecular formula C53H69N7O6 and a molecular weight of 900.18 g/mol. Its IUPAC name is methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide
• PubChem CID: 161118792
• Molecular Formula: C53H69N7O6
• Molecular Weight: 900.18 g/mol
• Exact Mass: 899.53
• IUPAC Name: methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide
• SMILES: COC(=O)c1ccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)cc1.Cn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccc(C(N)=O)cc1)[C@H]1CC[C@]2(C)C1(C)C
• InChI: InChI=1S/C21H26N2O3.C20H25N3O2.C12H18N2O/c1-20(2)15-10-11-21(20,3)17-16(15)18(24)23(22(17)4)12-13-6-8-14(9-7-13)19(25)26-5;1-19(2)14-9-10-20(19,3)16-15(14)18(25)23(22(16)4)11-12-5-7-13(8-6-12)17(21)24;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h6-9,15H,10-12H2,1-5H3;5-8,14H,9-11H2,1-4H3,(H2,21,24);7H,5-6H2,1-4H3,(H,13,15)/t15-,21+;14-,20+;7-,12+/m111/s1
• InChIKey: UKRDPGIRCNNZDT-SZCJCTFXSA-N
• XLogP: 7.59
• TPSA: 161.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.18
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide?

The IUPAC name of methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide (CID 161118792) is methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide.

What is the SMILES notation for methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide?

The canonical SMILES for methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide is COC(=O)c1ccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)cc1.Cn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccc(C(N)=O)cc1)[C@H]1CC[C@]2(C)C1(C)C.

What is the InChIKey of methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide?

The InChIKey is UKRDPGIRCNNZDT-SZCJCTFXSA-N. The full InChI is InChI=1S/C21H26N2O3.C20H25N3O2.C12H18N2O/c1-20(2)15-10-11-21(20,3)17-16(15)18(24)23(22(17)4)12-13-6-8-14(9-7-13)19(25)26-5;1-19(2)14-9-10-20(19,3)16-15(14)18(25)23(22(16)4)11-12-5-7-13(8-6-12)17(21)24;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h6-9,15H,10-12H2,1-5H3;5-8,14H,9-11H2,1-4H3,(H2,21,24);7H,5-6H2,1-4H3,(H,13,15)/t15-,21+;14-,20+;7-,12+/m111/s1.

What are the key properties of methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide?

methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide has a molecular weight of 900.18 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzoate;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;4-[[(1R,7S)-1,3,10,10-tetramethyl-5-oxo-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl]methyl]benzamide is sourced from PubChem (CID 161118792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).