[(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-(4-methyl-2-pyridinyl)prop-2-enoate

C35H38N4O6 — CID 57329579

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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)prop-2-enoate (PubChem CID 57329579) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)prop-2-enoate
• PubChem CID: 57329579
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• 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-(4-methyl-2-pyridinyl)prop-2-enoate
• SMILES: COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)/C=C/c4cc(C)ccn4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C35H38N4O6/c1-20-9-10-37-23(11-20)7-8-34(40)45-19-29-24-16-32(43-5)30(41-3)14-21(24)13-27-35-25-17-33(44-6)31(42-4)15-22(25)12-26(38(35)2)28(18-36)39(27)29/h7-11,14-17,26-29,35H,12-13,19H2,1-6H3/b8-7+/t26-,27-,28-,29-,35+/m0/s1
• InChIKey: UMXVHUFZLHHBDA-YCRDWKBESA-N
• XLogP: 4.45
• TPSA: 106.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)prop-2-enoate (CID 57329579) 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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)prop-2-enoate is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)/C=C/c4cc(C)ccn4)N3[C@@H](C#N)[C@H](C2)N1C.

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-(4-methyl-2-pyridinyl)prop-2-enoate?

The InChIKey is UMXVHUFZLHHBDA-YCRDWKBESA-N. The full InChI is InChI=1S/C35H38N4O6/c1-20-9-10-37-23(11-20)7-8-34(40)45-19-29-24-16-32(43-5)30(41-3)14-21(24)13-27-35-25-17-33(44-6)31(42-4)15-22(25)12-26(38(35)2)28(18-36)39(27)29/h7-11,14-17,26-29,35H,12-13,19H2,1-6H3/b8-7+/t26-,27-,28-,29-,35+/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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)prop-2-enoate has a molecular weight of 610.71 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-(4-methyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 57329579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).