(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-naphthalen-2-ylprop-2-enamide

C39H40N4O5 — CID 71653929

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-naphthalen-2-ylprop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc5ccccc5c4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H40N4O5/c1-42-30-15-27-18-35(46-3)37(48-5)20-29(27)39(42)31-16-26-17-34(45-2)36(47-4)19-28(26)33(43(31)32(30)21-40)22-41-38(44)13-11-23-10-12-24-8-6-7-9-25(24)14-23/h6-14,17-20,30-33,39H,15-16,22H2,1-5H3,(H,41,44)/b13-11+/t30-,31-,32-,33-,39+/m0/s1
InChIKeyZLRPCPJGFYJBNJ-URJOFARRSA-N
MW644.77 g/mol
LogP5.48
Rot. Bonds8

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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enamide (PubChem CID 71653929) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enamide
PubChem CID71653929
Molecular FormulaC39H40N4O5
Molecular Weight644.77 g/mol
Exact Mass644.30
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-naphthalen-2-ylprop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc5ccccc5c4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H40N4O5/c1-42-30-15-27-18-35(46-3)37(48-5)20-29(27)39(42)31-16-26-17-34(45-2)36(47-4)19-28(26)33(43(31)32(30)21-40)22-41-38(44)13-11-23-10-12-24-8-6-7-9-25(24)14-23/h6-14,17-20,30-33,39H,15-16,22H2,1-5H3,(H,41,44)/b13-11+/t30-,31-,32-,33-,39+/m0/s1
InChIKeyZLRPCPJGFYJBNJ-URJOFARRSA-N
XLogP5.48
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enamide (CID 71653929) 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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enamide is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc5ccccc5c4)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-naphthalen-2-ylprop-2-enamide?
The InChIKey is ZLRPCPJGFYJBNJ-URJOFARRSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-42-30-15-27-18-35(46-3)37(48-5)20-29(27)39(42)31-16-26-17-34(45-2)36(47-4)19-28(26)33(43(31)32(30)21-40)22-41-38(44)13-11-23-10-12-24-8-6-7-9-25(24)14-23/h6-14,17-20,30-33,39H,15-16,22H2,1-5H3,(H,41,44)/b13-11+/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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enamide has a molecular weight of 644.77 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 71653929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).