[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone

C35H37N7O4 — CID 164693434

About [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone

[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone (PubChem CID 164693434) has the molecular formula C35H37N7O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone.

Molecular Properties

• Compound Name: [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
• PubChem CID: 164693434
• Molecular Formula: C35H37N7O4
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.29
• IUPAC Name: [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
• SMILES: Cn1cnc2c(C(=O)N3CCCCN(C(=O)c4cccc5c4COC5)CCOc4cccc(c4)-c4nccn4CCC3)ccnc21
• InChI: InChI=1S/C35H37N7O4/c1-39-24-38-31-29(11-12-36-33(31)39)35(44)41-14-2-3-15-42(34(43)28-10-5-8-26-22-45-23-30(26)28)19-20-46-27-9-4-7-25(21-27)32-37-13-18-40(32)16-6-17-41/h4-5,7-13,18,21,24H,2-3,6,14-17,19-20,22-23H2,1H3
• InChIKey: VGLFYQRKWKNYPW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 107.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone?

The IUPAC name of [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone (CID 164693434) is [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone.

What is the SMILES notation for [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone?

The canonical SMILES for [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone is Cn1cnc2c(C(=O)N3CCCCN(C(=O)c4cccc5c4COC5)CCOc4cccc(c4)-c4nccn4CCC3)ccnc21.

What is the InChIKey of [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone?

The InChIKey is VGLFYQRKWKNYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O4/c1-39-24-38-31-29(11-12-36-33(31)39)35(44)41-14-2-3-15-42(34(43)28-10-5-8-26-22-45-23-30(26)28)19-20-46-27-9-4-7-25(21-27)32-37-13-18-40(32)16-6-17-41/h4-5,7-13,18,21,24H,2-3,6,14-17,19-20,22-23H2,1H3.

What are the key properties of [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone?

[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone has a molecular weight of 619.73 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone is sourced from PubChem (CID 164693434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).