[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C37H41N3O8 — CID 57329405

IUPAC[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c(OC)c1
InChIInChI=1S/C37H41N3O8/c1-39-27-12-23-15-33(45-5)35(47-7)18-26(23)37(39)28-13-22-14-32(44-4)34(46-6)17-25(22)30(40(28)29(27)19-38)20-48-36(41)11-9-21-8-10-24(42-2)16-31(21)43-3/h8-11,14-18,27-30,37H,12-13,20H2,1-7H3/b11-9+/t27-,28-,29-,30-,37+/m0/s1
InChIKeyYHWNEICXHBLKOJ-VTMDPSTJSA-N
MW655.75 g/mol
LogP4.77
Rot. Bonds10

About [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 57329405) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID57329405
Molecular FormulaC37H41N3O8
Molecular Weight655.75 g/mol
Exact Mass655.29
IUPAC Name[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c(OC)c1
InChIInChI=1S/C37H41N3O8/c1-39-27-12-23-15-33(45-5)35(47-7)18-26(23)37(39)28-13-22-14-32(44-4)34(46-6)17-25(22)30(40(28)29(27)19-38)20-48-36(41)11-9-21-8-10-24(42-2)16-31(21)43-3/h8-11,14-18,27-30,37H,12-13,20H2,1-7H3/b11-9+/t27-,28-,29-,30-,37+/m0/s1
InChIKeyYHWNEICXHBLKOJ-VTMDPSTJSA-N
XLogP4.77
TPSA111.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 57329405) is [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c(OC)c1.
What is the InChIKey of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YHWNEICXHBLKOJ-VTMDPSTJSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-39-27-12-23-15-33(45-5)35(47-7)18-26(23)37(39)28-13-22-14-32(44-4)34(46-6)17-25(22)30(40(28)29(27)19-38)20-48-36(41)11-9-21-8-10-24(42-2)16-31(21)43-3/h8-11,14-18,27-30,37H,12-13,20H2,1-7H3/b11-9+/t27-,28-,29-,30-,37+/m0/s1.
What are the key properties of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 655.75 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 57329405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).