5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one

C33H37N7O2 — CID 161401241

About 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one

5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one (PubChem CID 161401241) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one.

Molecular Properties

• Compound Name: 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one
• PubChem CID: 161401241
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one
• SMILES: CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4cccc(c4)OCCCC=CC6)ccc32)CC1
• InChI: InChI=1S/C33H37N7O2/c1-23(2)37-16-13-26(14-17-37)38-18-12-24-20-25(10-11-30(24)38)35-33-34-22-29-31(36-33)40-27-8-7-9-28(21-27)42-19-6-4-3-5-15-39(40)32(29)41/h3,5,7-12,18,20-23,26H,4,6,13-17,19H2,1-2H3,(H,34,35,36)
• InChIKey: JRXFRJZIZIPPRB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 82.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The IUPAC name of 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one (CID 161401241) is 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one.

What is the SMILES notation for 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The canonical SMILES for 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one is CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4cccc(c4)OCCCC=CC6)ccc32)CC1.

What is the InChIKey of 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

The InChIKey is JRXFRJZIZIPPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-23(2)37-16-13-26(14-17-37)38-18-12-24-20-25(10-11-30(24)38)35-33-34-22-29-31(36-33)40-27-8-7-9-28(21-27)42-19-6-4-3-5-15-39(40)32(29)41/h3,5,7-12,18,20-23,26H,4,6,13-17,19H2,1-2H3,(H,34,35,36).

What are the key properties of 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one?

5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one has a molecular weight of 563.71 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]amino]-17-oxa-2,4,6,10-tetrazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one is sourced from PubChem (CID 161401241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).