(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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide

C39H46N4O6 — CID 71654251

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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H46N4O6/c1-39(2,3)49-26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/m0/s1
InChIKeyAGWVYRAGXRUTDB-XLQJYUIASA-N
MW666.82 g/mol
LogP5.50
Rot. Bonds9

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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide (PubChem CID 71654251) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide
PubChem CID71654251
Molecular FormulaC39H46N4O6
Molecular Weight666.82 g/mol
Exact Mass666.34
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(OC(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H46N4O6/c1-39(2,3)49-26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/m0/s1
InChIKeyAGWVYRAGXRUTDB-XLQJYUIASA-N
XLogP5.50
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide (CID 71654251) 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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)(C)C)cc4)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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide?
The InChIKey is AGWVYRAGXRUTDB-XLQJYUIASA-N. The full InChI is InChI=1S/C39H46N4O6/c1-39(2,3)49-26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide has a molecular weight of 666.82 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 71654251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).