21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C31H38BrNO4 — CID 176792649

About 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792649) has the molecular formula C31H38BrNO4 and a molecular weight of 568.55 g/mol. Its IUPAC name is 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792649
• Molecular Formula: C31H38BrNO4
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.20
• IUPAC Name: 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1OC)C(C1CCCC1)N1CCc3cc4c(cc3C1=C2CCCCCCBr)OCO4
• InChI: InChI=1S/C31H38BrNO4/c1-34-25-13-12-22-23(11-5-3-4-8-15-32)30-24-18-27-26(36-19-37-27)17-21(24)14-16-33(30)29(20-9-6-7-10-20)28(22)31(25)35-2/h12-13,17-18,20,29H,3-11,14-16,19H2,1-2H3
• InChIKey: ZRFNETGAVDWQHQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792649) is 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OC)C(C1CCCC1)N1CCc3cc4c(cc3C1=C2CCCCCCBr)OCO4.

What is the InChIKey of 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is ZRFNETGAVDWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrNO4/c1-34-25-13-12-22-23(11-5-3-4-8-15-32)30-24-18-27-26(36-19-37-27)17-21(24)14-16-33(30)29(20-9-6-7-10-20)28(22)31(25)35-2/h12-13,17-18,20,29H,3-11,14-16,19H2,1-2H3.

What are the key properties of 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 568.55 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).