1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine

C31H23N5O3 — CID 4318203

IUPAC1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine
SMILESCOc1ccc(C=NOCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1
InChIInChI=1S/C31H23N5O3/c1-37-23-14-11-20(12-15-23)17-33-38-18-26-34-30-29-27(22-8-3-2-4-9-22)28-24-10-6-5-7-21(24)13-16-25(28)39-31(29)32-19-36(30)35-26/h2-17,19,27H,18H2,1H3
InChIKeyFEOMOTCCLVKPQZ-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.12
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine

1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine (PubChem CID 4318203) has the molecular formula C31H23N5O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine
PubChem CID4318203
Molecular FormulaC31H23N5O3
Molecular Weight513.56 g/mol
Exact Mass513.18
IUPAC Name1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine
SMILESCOc1ccc(C=NOCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1
InChIInChI=1S/C31H23N5O3/c1-37-23-14-11-20(12-15-23)17-33-38-18-26-34-30-29-27(22-8-3-2-4-9-22)28-24-10-6-5-7-21(24)13-16-25(28)39-31(29)32-19-36(30)35-26/h2-17,19,27H,18H2,1H3
InChIKeyFEOMOTCCLVKPQZ-UHFFFAOYSA-N
XLogP6.12
TPSA83.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine (CID 4318203) is 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine is COc1ccc(C=NOCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine?
The InChIKey is FEOMOTCCLVKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O3/c1-37-23-14-11-20(12-15-23)17-33-38-18-26-34-30-29-27(22-8-3-2-4-9-22)28-24-10-6-5-7-21(24)13-16-25(28)39-31(29)32-19-36(30)35-26/h2-17,19,27H,18H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine?
1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine has a molecular weight of 513.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine is sourced from PubChem (CID 4318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).