(E)-1-phenyl-N-[[(2R)-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]ethanimine

C31H23N5O2 — CID 40969133

IUPAC(E)-1-phenyl-N-[[(2R)-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]ethanimine
SMILESC/C(=N\OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23N5O2/c1-20(21-10-4-2-5-11-21)35-37-18-26-33-30-29-27(23-13-6-3-7-14-23)28-24-15-9-8-12-22(24)16-17-25(28)38-31(29)32-19-36(30)34-26/h2-17,19,27H,18H2,1H3/b35-20+/t27-/m1/s1
InChIKeyQLBJJLPMDNTPFE-OATUGGLUSA-N
MW497.56 g/mol
LogP6.50
Rot. Bonds5

About (E)-1-phenyl-N-[[(2R)-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]ethanimine

(E)-1-phenyl-N-[[(2R)-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]ethanimine (PubChem CID 40969133) has the molecular formula C31H23N5O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is (E)-1-phenyl-N-[[(2R)-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]ethanimine.

Molecular Properties

Compound Name(E)-1-phenyl-N-[[(2R)-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]ethanimine
PubChem CID40969133
Molecular FormulaC31H23N5O2
Molecular Weight497.56 g/mol
Exact Mass497.19
IUPAC Name(E)-1-phenyl-N-[[(2R)-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]ethanimine
SMILESC/C(=N\OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23N5O2/c1-20(21-10-4-2-5-11-21)35-37-18-26-33-30-29-27(23-13-6-3-7-14-23)28-24-15-9-8-12-22(24)16-17-25(28)38-31(29)32-19-36(30)34-26/h2-17,19,27H,18H2,1H3/b35-20+/t27-/m1/s1
InChIKeyQLBJJLPMDNTPFE-OATUGGLUSA-N
XLogP6.50
TPSA73.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-phenyl-N-[[(2R)-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]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-N-[[(2R)-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]ethanimine?
The IUPAC name of (E)-1-phenyl-N-[[(2R)-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]ethanimine (CID 40969133) is (E)-1-phenyl-N-[[(2R)-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]ethanimine.
What is the SMILES notation for (E)-1-phenyl-N-[[(2R)-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]ethanimine?
The canonical SMILES for (E)-1-phenyl-N-[[(2R)-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]ethanimine is C/C(=N\OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-N-[[(2R)-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]ethanimine?
The InChIKey is QLBJJLPMDNTPFE-OATUGGLUSA-N. The full InChI is InChI=1S/C31H23N5O2/c1-20(21-10-4-2-5-11-21)35-37-18-26-33-30-29-27(23-13-6-3-7-14-23)28-24-15-9-8-12-22(24)16-17-25(28)38-31(29)32-19-36(30)34-26/h2-17,19,27H,18H2,1H3/b35-20+/t27-/m1/s1.
What are the key properties of (E)-1-phenyl-N-[[(2R)-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]ethanimine?
(E)-1-phenyl-N-[[(2R)-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]ethanimine has a molecular weight of 497.56 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-N-[[(2R)-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]ethanimine is sourced from PubChem (CID 40969133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).