7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C29H40N8O4 — CID 157013013

About 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 157013013) has the molecular formula C29H40N8O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

Molecular Properties

• Compound Name: 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
• PubChem CID: 157013013
• Molecular Formula: C29H40N8O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.32
• IUPAC Name: 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
• SMILES: Cc1c(-c2cc(C(=O)N3CCCNC(=O)c4nn(CCC(C)C)c5c4CC(CC5)NC(=O)CCC3)no2)cnn1C
• InChI: InChI=1S/C29H40N8O4/c1-18(2)10-14-37-24-9-8-20-15-21(24)27(33-37)28(39)30-11-6-13-36(12-5-7-26(38)32-20)29(40)23-16-25(41-34-23)22-17-31-35(4)19(22)3/h16-18,20H,5-15H2,1-4H3,(H,30,39)(H,32,38)
• InChIKey: LBXMNXQLWDMCMT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The IUPAC name of 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 157013013) is 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

What is the SMILES notation for 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The canonical SMILES for 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is Cc1c(-c2cc(C(=O)N3CCCNC(=O)c4nn(CCC(C)C)c5c4CC(CC5)NC(=O)CCC3)no2)cnn1C.

What is the InChIKey of 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The InChIKey is LBXMNXQLWDMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O4/c1-18(2)10-14-37-24-9-8-20-15-21(24)27(33-37)28(39)30-11-6-13-36(12-5-7-26(38)32-20)29(40)23-16-25(41-34-23)22-17-31-35(4)19(22)3/h16-18,20H,5-15H2,1-4H3,(H,30,39)(H,32,38).

What are the key properties of 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione has a molecular weight of 564.69 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is sourced from PubChem (CID 157013013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).