N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide

C34H32N4O9 — CID 57379737

About N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 57379737) has the molecular formula C34H32N4O9 and a molecular weight of 640.65 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 57379737
• Molecular Formula: C34H32N4O9
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.22
• IUPAC Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4ccc5c(c4)OCO5)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C34H32N4O9/c1-14-28(39)17-10-20-27-26-18(29(40)15(2)33(45-5)31(26)42)9-19(37(27)3)21(11-35)38(20)22(25(17)30(41)32(14)44-4)12-36-34(43)16-6-7-23-24(8-16)47-13-46-23/h6-8,19-22,27H,9-10,12-13H2,1-5H3,(H,36,43)/t19-,20-,21-,22-,27-/m0/s1
• InChIKey: LUMYCJWGHOIGPJ-NOVLSDETSA-N
• XLogP: 1.30
• TPSA: 164.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 57379737) is N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4ccc5c(c4)OCO5)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is LUMYCJWGHOIGPJ-NOVLSDETSA-N. The full InChI is InChI=1S/C34H32N4O9/c1-14-28(39)17-10-20-27-26-18(29(40)15(2)33(45-5)31(26)42)9-19(37(27)3)21(11-35)38(20)22(25(17)30(41)32(14)44-4)12-36-34(43)16-6-7-23-24(8-16)47-13-46-23/h6-8,19-22,27H,9-10,12-13H2,1-5H3,(H,36,43)/t19-,20-,21-,22-,27-/m0/s1.

What are the key properties of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 640.65 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 57379737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).