(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine

C32H25N5O4 — CID 98173099

IUPAC(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine
SMILESCOc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1OC
InChIInChI=1S/C32H25N5O4/c1-38-24-14-12-20(16-26(24)39-2)17-34-40-18-27-35-31-30-28(22-9-4-3-5-10-22)29-23-11-7-6-8-21(23)13-15-25(29)41-32(30)33-19-37(31)36-27/h3-17,19,28H,18H2,1-2H3/b34-17-/t28-/m1/s1
InChIKeyPZKMGCGFFLXUQV-YTSKPYFUSA-N
MW543.58 g/mol
LogP6.13
Rot. Bonds7

About (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine

(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine (PubChem CID 98173099) has the molecular formula C32H25N5O4 and a molecular weight of 543.58 g/mol. Its IUPAC name is (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine.

Molecular Properties

Compound Name(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine
PubChem CID98173099
Molecular FormulaC32H25N5O4
Molecular Weight543.58 g/mol
Exact Mass543.19
IUPAC Name(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine
SMILESCOc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1OC
InChIInChI=1S/C32H25N5O4/c1-38-24-14-12-20(16-26(24)39-2)17-34-40-18-27-35-31-30-28(22-9-4-3-5-10-22)29-23-11-7-6-8-21(23)13-15-25(29)41-32(30)33-19-37(31)36-27/h3-17,19,28H,18H2,1-2H3/b34-17-/t28-/m1/s1
InChIKeyPZKMGCGFFLXUQV-YTSKPYFUSA-N
XLogP6.13
TPSA92.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.13
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)-1-(3,4-dimethoxyphenyl)-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]methanimine with MolForge

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Related Compounds

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
(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-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-nonaene
CID 40955207
(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
2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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-nonaene
CID 4922070
(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-(naphthalen-1-yloxymethyl)-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-nonaene
CID 4038405
2-(4-methoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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-nonaene
CID 4244846
(Z)-1-(3,4-dimethoxyphenyl)-N-[[16-(furan-2-yl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]methanimine
CID 90481369
(2R)-6-[(4-methylphenoxy)methyl]-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-nonaene
CID 40961953
2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-nonaene
CID 3637442
2-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-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-nonaene
CID 5100596
2-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-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-nonaene
CID 3847589

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine?
The IUPAC name of (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine (CID 98173099) is (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine.
What is the SMILES notation for (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine?
The canonical SMILES for (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine is COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1OC.
What is the InChIKey of (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine?
The InChIKey is PZKMGCGFFLXUQV-YTSKPYFUSA-N. The full InChI is InChI=1S/C32H25N5O4/c1-38-24-14-12-20(16-26(24)39-2)17-34-40-18-27-35-31-30-28(22-9-4-3-5-10-22)29-23-11-7-6-8-21(23)13-15-25(29)41-32(30)33-19-37(31)36-27/h3-17,19,28H,18H2,1-2H3/b34-17-/t28-/m1/s1.
What are the key properties of (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine?
(Z)-1-(3,4-dimethoxyphenyl)-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]methanimine has a molecular weight of 543.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,4-dimethoxyphenyl)-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]methanimine is sourced from PubChem (CID 98173099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).