1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine

C33H27N5O4 — CID 71950796

IUPAC1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
SMILESCOc1ccc(C(C)=NOCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H27N5O4/c1-20(21-8-13-24(39-2)14-9-21)37-41-18-28-35-32-30-29(23-10-15-25(40-3)16-11-23)27-17-12-22-6-4-5-7-26(22)31(27)42-33(30)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3
InChIKeyRALFEWCHHCQSBM-UHFFFAOYSA-N
MW557.61 g/mol
LogP6.52
Rot. Bonds7

About 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine

1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine (PubChem CID 71950796) has the molecular formula C33H27N5O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
PubChem CID71950796
Molecular FormulaC33H27N5O4
Molecular Weight557.61 g/mol
Exact Mass557.21
IUPAC Name1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
SMILESCOc1ccc(C(C)=NOCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H27N5O4/c1-20(21-8-13-24(39-2)14-9-21)37-41-18-28-35-32-30-29(23-10-15-25(40-3)16-11-23)27-17-12-22-6-4-5-7-26(22)31(27)42-33(30)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3
InChIKeyRALFEWCHHCQSBM-UHFFFAOYSA-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 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine with MolForge

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Related Compounds

6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3913846
9-(4-methoxyphenyl)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 6276719
(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 28693770
(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
6-(phenoxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4694231
2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3824528
2-[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
CID 3933565
2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
CID 136698105
(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
4-[(2S)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]-N,N-dimethylaniline
CID 40908330
(2S)-6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40969423
6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3930306

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine (CID 71950796) is 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine is COc1ccc(C(C)=NOCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine?
The InChIKey is RALFEWCHHCQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O4/c1-20(21-8-13-24(39-2)14-9-21)37-41-18-28-35-32-30-29(23-10-15-25(40-3)16-11-23)27-17-12-22-6-4-5-7-26(22)31(27)42-33(30)34-19-38(32)36-28/h4-17,19,29H,18H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine?
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine 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 1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine is sourced from PubChem (CID 71950796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).