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

C32H34N5O6- — CID 163838660

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

(6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 163838660) has the molecular formula C32H34N5O6- and a molecular weight of 584.65 g/mol. Its IUPAC name is (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 163838660
• Molecular Formula: C32H34N5O6-
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.25
• IUPAC Name: (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CN1C[C@H](C(=O)N([O-])C2O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/C32H34N5O6/c1-34-17-20(14-22-21-9-5-10-23-27(21)19(16-33-23)15-24(22)34)28(38)37(42)31-30(40)36-25(13-18-7-3-2-4-8-18)29(39)35-12-6-11-26(35)32(36,41)43-31/h2-5,7-10,16,20,22,24-26,31,33,41H,6,11-15,17H2,1H3/q-1/t20-,22?,24-,25+,26+,31?,32+/m1/s1
• InChIKey: VIIFEMSQFYOQDV-LUDIUYLOSA-N
• XLogP: 1.90
• TPSA: 132.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 163838660) is (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

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

The canonical SMILES for (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)N([O-])C2O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.

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

The InChIKey is VIIFEMSQFYOQDV-LUDIUYLOSA-N. The full InChI is InChI=1S/C32H34N5O6/c1-34-17-20(14-22-21-9-5-10-23-27(21)19(16-33-23)15-24(22)34)28(38)37(42)31-30(40)36-25(13-18-7-3-2-4-8-18)29(39)35-12-6-11-26(35)32(36,41)43-31/h2-5,7-10,16,20,22,24-26,31,33,41H,6,11-15,17H2,1H3/q-1/t20-,22?,24-,25+,26+,31?,32+/m1/s1.

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

(6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-N-[(1S,2S,7S)-7-benzyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-N-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 163838660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).