[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone

C32H33N7O4 — CID 164688846

About [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone

[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone (PubChem CID 164688846) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
• PubChem CID: 164688846
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
• SMILES: O=C(c1ccc(-n2cccn2)cc1)N1CCCCN(C(=O)c2cocn2)CCn2ccnc2-c2cccc(c2)OCCC1
• InChI: InChI=1S/C32H33N7O4/c40-31(25-8-10-27(11-9-25)39-17-4-12-35-39)37-14-1-2-15-38(32(41)29-23-42-24-34-29)20-19-36-18-13-33-30(36)26-6-3-7-28(22-26)43-21-5-16-37/h3-4,6-13,17-18,22-24H,1-2,5,14-16,19-21H2
• InChIKey: WVYUMIJKOREZQO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 111.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone?

The IUPAC name of [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone (CID 164688846) is [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone.

What is the SMILES notation for [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone?

The canonical SMILES for [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccn2)cc1)N1CCCCN(C(=O)c2cocn2)CCn2ccnc2-c2cccc(c2)OCCC1.

What is the InChIKey of [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone?

The InChIKey is WVYUMIJKOREZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c40-31(25-8-10-27(11-9-25)39-17-4-12-35-39)37-14-1-2-15-38(32(41)29-23-42-24-34-29)20-19-36-18-13-33-30(36)26-6-3-7-28(22-26)43-21-5-16-37/h3-4,6-13,17-18,22-24H,1-2,5,14-16,19-21H2.

What are the key properties of [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone?

[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone has a molecular weight of 579.66 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 164688846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).