[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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

C32H32N4O4 — CID 131978779

IUPAC[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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
SMILESCOc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OCc4ccc(-n5cccn5)cc4)c(OC)cc3C2C1
InChIInChI=1S/C32H32N4O4/c1-38-24-8-9-28-26(15-24)27-16-29-25-17-31(39-2)32(14-22(25)10-13-34(29)18-30(27)35(28)20-37)40-19-21-4-6-23(7-5-21)36-12-3-11-33-36/h3-9,11-12,14-15,17,29,37H,10,13,16,18-20H2,1-2H3
InChIKeyXJLONNIEYVMEAC-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.03
Rot. Bonds7

About [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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

[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 131978779) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 CID131978779
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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
SMILESCOc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OCc4ccc(-n5cccn5)cc4)c(OC)cc3C2C1
InChIInChI=1S/C32H32N4O4/c1-38-24-8-9-28-26(15-24)27-16-29-25-17-31(39-2)32(14-22(25)10-13-34(29)18-30(27)35(28)20-37)40-19-21-4-6-23(7-5-21)36-12-3-11-33-36/h3-9,11-12,14-15,17,29,37H,10,13,16,18-20H2,1-2H3
InChIKeyXJLONNIEYVMEAC-UHFFFAOYSA-N
XLogP5.03
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 131978779) is [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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(OCc4ccc(-n5cccn5)cc4)c(OC)cc3C2C1.
What is the InChIKey of [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 XJLONNIEYVMEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-38-24-8-9-28-26(15-24)27-16-29-25-17-31(39-2)32(14-22(25)10-13-34(29)18-30(27)35(28)20-37)40-19-21-4-6-23(7-5-21)36-12-3-11-33-36/h3-9,11-12,14-15,17,29,37H,10,13,16,18-20H2,1-2H3.
What are the key properties of [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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?
[6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 536.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,19-dimethoxy-18-[(4-pyrazol-1-ylphenyl)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 131978779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).