[6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol

C30H32N2O5 — CID 131978577

About [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol

[6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol (PubChem CID 131978577) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol.

Molecular Properties

• Compound Name: [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
• PubChem CID: 131978577
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
• SMILES: COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OC)c(OCc4ccccc4OC)cc3C2C1
• InChI: InChI=1S/C30H32N2O5/c1-34-21-8-9-25-23(13-21)24-14-26-22-15-30(37-17-20-6-4-5-7-28(20)35-2)29(36-3)12-19(22)10-11-31(26)16-27(24)32(25)18-33/h4-9,12-13,15,26,33H,10-11,14,16-18H2,1-3H3
• InChIKey: OOLFGPLNGRUDKG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 65.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The IUPAC name of [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol (CID 131978577) is [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol.

What is the SMILES notation for [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The canonical SMILES for [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol is COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OC)c(OCc4ccccc4OC)cc3C2C1.

What is the InChIKey of [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The InChIKey is OOLFGPLNGRUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-34-21-8-9-25-23(13-21)24-14-26-22-15-30(37-17-20-6-4-5-7-28(20)35-2)29(36-3)12-19(22)10-11-31(26)16-27(24)32(25)18-33/h4-9,12-13,15,26,33H,10-11,14,16-18H2,1-3H3.

What are the key properties of [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

[6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol has a molecular weight of 500.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6,18-dimethoxy-19-[(2-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol is sourced from PubChem (CID 131978577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).