[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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

C31H30N4O3 — CID 131978534

IUPAC[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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
SMILESCOc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c(n(CO)c4ccccc34)CN1CC2
InChIInChI=1S/C31H30N4O3/c1-37-30-15-22-11-14-33-18-29-26(24-5-2-3-6-27(24)34(29)20-36)16-28(33)25(22)17-31(30)38-19-21-7-9-23(10-8-21)35-13-4-12-32-35/h2-10,12-13,15,17,28,36H,11,14,16,18-20H2,1H3
InChIKeyTVPQEPYHJCGXOW-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.02
Rot. Bonds6

About [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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

[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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 (PubChem CID 131978534) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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.

Molecular Properties

Compound Name[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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
PubChem CID131978534
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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
SMILESCOc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c(n(CO)c4ccccc34)CN1CC2
InChIInChI=1S/C31H30N4O3/c1-37-30-15-22-11-14-33-18-29-26(24-5-2-3-6-27(24)34(29)20-36)16-28(33)25(22)17-31(30)38-19-21-7-9-23(10-8-21)35-13-4-12-32-35/h2-10,12-13,15,17,28,36H,11,14,16,18-20H2,1H3
InChIKeyTVPQEPYHJCGXOW-UHFFFAOYSA-N
XLogP5.02
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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?
The IUPAC name of [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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 (CID 131978534) is [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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.
What is the SMILES notation for [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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?
The canonical SMILES for [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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 is COc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c(n(CO)c4ccccc34)CN1CC2.
What is the InChIKey of [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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?
The InChIKey is TVPQEPYHJCGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-37-30-15-22-11-14-33-18-29-26(24-5-2-3-6-27(24)34(29)20-36)16-28(33)25(22)17-31(30)38-19-21-7-9-23(10-8-21)35-13-4-12-32-35/h2-10,12-13,15,17,28,36H,11,14,16,18-20H2,1H3.
What are the key properties of [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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?
[18-methoxy-19-[(4-pyrazol-1-ylphenyl)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 has a molecular weight of 506.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [18-methoxy-19-[(4-pyrazol-1-ylphenyl)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 is sourced from PubChem (CID 131978534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).