12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid

C39H43N11O5 — CID 158902680

About 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid

12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid (PubChem CID 158902680) has the molecular formula C39H43N11O5 and a molecular weight of 745.85 g/mol. Its IUPAC name is 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid
• PubChem CID: 158902680
• Molecular Formula: C39H43N11O5
• Molecular Weight: 745.85 g/mol
• Exact Mass: 745.34
• IUPAC Name: 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid
• SMILES: CC[C@H]1C[C@@H](C)[C@@H](c2cnc3cnc4[nH]ccc4n23)C1.C[C@@H]1C[C@H](N(C)C(=O)c2cocn2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O=C(O)c1cocn1
• InChI: InChI=1S/C19H20N6O2.C16H20N4.C4H3NO3/c1-11-5-12(24(2)19(26)14-9-27-10-23-14)6-13(11)16-7-21-17-8-22-18-15(25(16)17)3-4-20-18;1-3-11-6-10(2)12(7-11)14-8-18-15-9-19-16-13(20(14)15)4-5-17-16;6-4(7)3-1-8-2-5-3/h3-4,7-13,20H,5-6H2,1-2H3;4-5,8-12,17H,3,6-7H2,1-2H3;1-2H,(H,6,7)/t11-,12+,13+;10-,11+,12+;/m11./s1
• InChIKey: JFQKLPNUMQEWFG-YNIYFCQUSA-N
• XLogP: 6.98
• TPSA: 201.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.85
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid?

The IUPAC name of 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid (CID 158902680) is 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid is CC[C@H]1C[C@@H](C)[C@@H](c2cnc3cnc4[nH]ccc4n23)C1.C[C@@H]1C[C@H](N(C)C(=O)c2cocn2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O=C(O)c1cocn1.

What is the InChIKey of 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid?

The InChIKey is JFQKLPNUMQEWFG-YNIYFCQUSA-N. The full InChI is InChI=1S/C19H20N6O2.C16H20N4.C4H3NO3/c1-11-5-12(24(2)19(26)14-9-27-10-23-14)6-13(11)16-7-21-17-8-22-18-15(25(16)17)3-4-20-18;1-3-11-6-10(2)12(7-11)14-8-18-15-9-19-16-13(20(14)15)4-5-17-16;6-4(7)3-1-8-2-5-3/h3-4,7-13,20H,5-6H2,1-2H3;4-5,8-12,17H,3,6-7H2,1-2H3;1-2H,(H,6,7)/t11-,12+,13+;10-,11+,12+;/m11./s1.

What are the key properties of 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid?

12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid has a molecular weight of 745.85 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(1S,2R,4S)-4-ethyl-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;N-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-1,3-oxazole-4-carboxamide;1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158902680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).