N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide

C37H42N4O8 — CID 58717067

About N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide

N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide (PubChem CID 58717067) has the molecular formula C37H42N4O8 and a molecular weight of 670.76 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide
• PubChem CID: 58717067
• Molecular Formula: C37H42N4O8
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.30
• IUPAC Name: N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4ccc5ccccc5n4)N3[C@@H](O)[C@H](C2)N1C
• InChI: InChI=1S/C37H42N4O8/c1-17-32(46-4)20-14-24-29-28-21(33(47-5)18(2)35(49-7)31(28)43)15-25(40(29)3)37(45)41(24)26(27(20)30(42)34(17)48-6)16-38-36(44)23-13-12-19-10-8-9-11-22(19)39-23/h8-13,24-26,29,37,42-43,45H,14-16H2,1-7H3,(H,38,44)/t24-,25-,26-,29-,37-/m0/s1
• InChIKey: QUPXANORQLUBCL-IMEPCJNTSA-N
• XLogP: 3.92
• TPSA: 146.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide (CID 58717067) is N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide.

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

The canonical SMILES for N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide is COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4ccc5ccccc5n4)N3[C@@H](O)[C@H](C2)N1C.

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

The InChIKey is QUPXANORQLUBCL-IMEPCJNTSA-N. The full InChI is InChI=1S/C37H42N4O8/c1-17-32(46-4)20-14-24-29-28-21(33(47-5)18(2)35(49-7)31(28)43)15-25(40(29)3)37(45)41(24)26(27(20)30(42)34(17)48-6)16-38-36(44)23-13-12-19-10-8-9-11-22(19)39-23/h8-13,24-26,29,37,42-43,45H,14-16H2,1-7H3,(H,38,44)/t24-,25-,26-,29-,37-/m0/s1.

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

N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide has a molecular weight of 670.76 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 58717067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).