(6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C33H37N5O6 — CID 165340359

About (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 165340359) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 165340359
• Molecular Formula: C33H37N5O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.27
• IUPAC Name: (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
• InChI: InChI=1S/C33H37N5O6/c1-31(30(41)38-24(14-19-8-4-3-5-9-19)29(40)37-13-7-12-25(37)33(38,43)44-31)35-28(39)21-16-32(42)22-10-6-11-23-27(22)20(17-34-23)15-26(32)36(2)18-21/h3-6,8-11,17,21,24-26,34,42-43H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,24-,25-,26+,31+,32+,33-/m0/s1
• InChIKey: AXQHJDZSNBUSKE-KCRCCBBKSA-N
• XLogP: 1.19
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 165340359) is (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12.

What is the InChIKey of (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is AXQHJDZSNBUSKE-KCRCCBBKSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-31(30(41)38-24(14-19-8-4-3-5-9-19)29(40)37-13-7-12-25(37)33(38,43)44-31)35-28(39)21-16-32(42)22-10-6-11-23-27(22)20(17-34-23)15-26(32)36(2)18-21/h3-6,8-11,17,21,24-26,34,42-43H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,24-,25-,26+,31+,32+,33-/m0/s1.

What are the key properties of (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 165340359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).