[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane

C29H31BrN2O3 — CID 159900866

About [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane

[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane (PubChem CID 159900866) has the molecular formula C29H31BrN2O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane.

Molecular Properties

• Compound Name: [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
• PubChem CID: 159900866
• Molecular Formula: C29H31BrN2O3
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.15
• IUPAC Name: [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
• SMILES: C.COc1cc2c(cc1OCc1ccc(Br)cc1)C1Cc3c(n(CO)c4ccccc34)CN1CC2
• InChI: InChI=1S/C28H27BrN2O3.CH4/c1-33-27-12-19-10-11-30-15-26-23(21-4-2-3-5-24(21)31(26)17-32)13-25(30)22(19)14-28(27)34-16-18-6-8-20(29)9-7-18;/h2-9,12,14,25,32H,10-11,13,15-17H2,1H3;1H4
• InChIKey: NVXZVRCKKWYMBZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane?

The IUPAC name of [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane (CID 159900866) is [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane.

What is the SMILES notation for [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane?

The canonical SMILES for [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane is C.COc1cc2c(cc1OCc1ccc(Br)cc1)C1Cc3c(n(CO)c4ccccc34)CN1CC2.

What is the InChIKey of [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane?

The InChIKey is NVXZVRCKKWYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O3.CH4/c1-33-27-12-19-10-11-30-15-26-23(21-4-2-3-5-24(21)31(26)17-32)13-25(30)22(19)14-28(27)34-16-18-6-8-20(29)9-7-18;/h2-9,12,14,25,32H,10-11,13,15-17H2,1H3;1H4.

What are the key properties of [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane?

[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane has a molecular weight of 535.48 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane is sourced from PubChem (CID 159900866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).