(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide

C38H44N4O8 — CID 71653770

IUPAC(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC)c(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C38H44N4O8/c1-41-26-13-23-16-32(46-4)34(48-6)18-25(23)36(41)27-14-22-15-31(45-3)33(47-5)17-24(22)29(42(27)28(26)19-39)20-40-35(43)12-10-21-9-11-30(44-2)38(50-8)37(21)49-7/h9-12,15-18,26-29,36H,13-14,20H2,1-8H3,(H,40,43)/b12-10+/t26-,27-,28-,29-,36+/m0/s1
InChIKeyATGZQMFRYDOLPF-KCHDKOCDSA-N
MW684.79 g/mol
LogP4.35
Rot. Bonds11

About (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide

(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide (PubChem CID 71653770) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
PubChem CID71653770
Molecular FormulaC38H44N4O8
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Name(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC)c(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C38H44N4O8/c1-41-26-13-23-16-32(46-4)34(48-6)18-25(23)36(41)27-14-22-15-31(45-3)33(47-5)17-24(22)29(42(27)28(26)19-39)20-40-35(43)12-10-21-9-11-30(44-2)38(50-8)37(21)49-7/h9-12,15-18,26-29,36H,13-14,20H2,1-8H3,(H,40,43)/b12-10+/t26-,27-,28-,29-,36+/m0/s1
InChIKeyATGZQMFRYDOLPF-KCHDKOCDSA-N
XLogP4.35
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide (CID 71653770) is (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC)c(OC)c4OC)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ATGZQMFRYDOLPF-KCHDKOCDSA-N. The full InChI is InChI=1S/C38H44N4O8/c1-41-26-13-23-16-32(46-4)34(48-6)18-25(23)36(41)27-14-22-15-31(45-3)33(47-5)17-24(22)29(42(27)28(26)19-39)20-40-35(43)12-10-21-9-11-30(44-2)38(50-8)37(21)49-7/h9-12,15-18,26-29,36H,13-14,20H2,1-8H3,(H,40,43)/b12-10+/t26-,27-,28-,29-,36+/m0/s1.
What are the key properties of (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide has a molecular weight of 684.79 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(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]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71653770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).