(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-morpholin-4-ylphenyl)prop-2-enamide

C39H45N5O6 — CID 71654409

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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 71654409) has the molecular formula C39H45N5O6 and a molecular weight of 679.82 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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)prop-2-enamide
• PubChem CID: 71654409
• Molecular Formula: C39H45N5O6
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.34
• 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-morpholin-4-ylphenyl)prop-2-enamide
• SMILES: COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(N5CCOCC5)cc4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C39H45N5O6/c1-42-30-16-26-19-35(47-3)37(49-5)21-29(26)39(42)31-17-25-18-34(46-2)36(48-4)20-28(25)33(44(31)32(30)22-40)23-41-38(45)11-8-24-6-9-27(10-7-24)43-12-14-50-15-13-43/h6-11,18-21,30-33,39H,12-17,23H2,1-5H3,(H,41,45)/b11-8+/t30-,31-,32-,33-,39+/m0/s1
• InChIKey: SNFBSBJSRPHHJB-HMIMCUCYSA-N
• XLogP: 4.16
• TPSA: 108.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)prop-2-enamide (CID 71654409) 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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)prop-2-enamide is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(N5CCOCC5)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-morpholin-4-ylphenyl)prop-2-enamide?

The InChIKey is SNFBSBJSRPHHJB-HMIMCUCYSA-N. The full InChI is InChI=1S/C39H45N5O6/c1-42-30-16-26-19-35(47-3)37(49-5)21-29(26)39(42)31-17-25-18-34(46-2)36(48-4)20-28(25)33(44(31)32(30)22-40)23-41-38(45)11-8-24-6-9-27(10-7-24)43-12-14-50-15-13-43/h6-11,18-21,30-33,39H,12-17,23H2,1-5H3,(H,41,45)/b11-8+/t30-,31-,32-,33-,39+/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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 679.82 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 71654409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).