(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine

C33H27N5O4 — CID 6229797

IUPAC(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1OC
InChIInChI=1S/C33H27N5O4/c1-20(21-9-5-4-6-10-21)37-41-18-28-35-32-31-29(23-14-15-25(39-2)27(17-23)40-3)30-24-12-8-7-11-22(24)13-16-26(30)42-33(31)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3/b37-20-
InChIKeyULGUCBOOIYZYPL-CLHYIUPASA-N
MW557.61 g/mol
LogP6.52
Rot. Bonds7

About (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine

(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine (PubChem CID 6229797) has the molecular formula C33H27N5O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine.

Molecular Properties

Compound Name(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine
PubChem CID6229797
Molecular FormulaC33H27N5O4
Molecular Weight557.61 g/mol
Exact Mass557.21
IUPAC Name(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1OC
InChIInChI=1S/C33H27N5O4/c1-20(21-9-5-4-6-10-21)37-41-18-28-35-32-31-29(23-14-15-25(39-2)27(17-23)40-3)30-24-12-8-7-11-22(24)13-16-26(30)42-33(31)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3/b37-20-
InChIKeyULGUCBOOIYZYPL-CLHYIUPASA-N
XLogP6.52
TPSA92.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine?
The IUPAC name of (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine (CID 6229797) is (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine.
What is the SMILES notation for (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine?
The canonical SMILES for (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine is COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1OC.
What is the InChIKey of (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine?
The InChIKey is ULGUCBOOIYZYPL-CLHYIUPASA-N. The full InChI is InChI=1S/C33H27N5O4/c1-20(21-9-5-4-6-10-21)37-41-18-28-35-32-31-29(23-14-15-25(39-2)27(17-23)40-3)30-24-12-8-7-11-22(24)13-16-26(30)42-33(31)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3/b37-20-.
What are the key properties of (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine?
(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine has a molecular weight of 557.61 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine is sourced from PubChem (CID 6229797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).