2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C37H40N12O6 — CID 146436115

About 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436115) has the molecular formula C37H40N12O6 and a molecular weight of 748.81 g/mol. Its IUPAC name is 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146436115
• Molecular Formula: C37H40N12O6
• Molecular Weight: 748.81 g/mol
• Exact Mass: 748.32
• IUPAC Name: 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)cc4c3n2CCO4)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1CCO3
• InChI: InChI=1S/C37H40N12O6/c1-4-48-29(35(53)43-37-41-25-16-22(33(39)51)18-28-31(25)47(37)11-13-55-28)23(20(3)45-48)8-6-5-7-9-49-26(14-19(2)44-49)34(52)42-36-40-24-15-21(32(38)50)17-27-30(24)46(36)10-12-54-27/h14-18H,4-13H2,1-3H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)
• InChIKey: ZQIJCVBDKVAXPR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436115) is 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)cc4c3n2CCO4)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1CCO3.

What is the InChIKey of 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is ZQIJCVBDKVAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N12O6/c1-4-48-29(35(53)43-37-41-25-16-22(33(39)51)18-28-31(25)47(37)11-13-55-28)23(20(3)45-48)8-6-5-7-9-49-26(14-19(2)44-49)34(52)42-36-40-24-15-21(32(38)50)17-27-30(24)46(36)10-12-54-27/h14-18H,4-13H2,1-3H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53).

What are the key properties of 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 748.81 g/mol, XLogP of 3.32, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[5-[(6-carbamoyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carbonyl]amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).