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

C34H47N5O6 — CID 100925713

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

(6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 100925713) has the molecular formula C34H47N5O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 100925713
• Molecular Formula: C34H47N5O6
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.35
• IUPAC Name: (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CCOc1ccc2[nH]cc3c2c1[C@H]1C[C@@H](C(=O)N[C@]2(C(C)C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@@H](CC(C)C)N4C2=O)CN(C)[C@@H]1C3
• InChI: InChI=1S/C34H47N5O6/c1-7-44-26-11-10-23-28-20(16-35-23)15-24-22(29(26)28)14-21(17-37(24)6)30(40)36-33(19(4)5)32(42)39-25(13-18(2)3)31(41)38-12-8-9-27(38)34(39,43)45-33/h10-11,16,18-19,21-22,24-25,27,35,43H,7-9,12-15,17H2,1-6H3,(H,36,40)/t21-,22+,24-,25-,27+,33-,34+/m1/s1
• InChIKey: LPNJTJJWGPNFKC-XVRRUXSGSA-N
• XLogP: 2.92
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 100925713) is (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

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

The canonical SMILES for (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCOc1ccc2[nH]cc3c2c1[C@H]1C[C@@H](C(=O)N[C@]2(C(C)C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@@H](CC(C)C)N4C2=O)CN(C)[C@@H]1C3.

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

The InChIKey is LPNJTJJWGPNFKC-XVRRUXSGSA-N. The full InChI is InChI=1S/C34H47N5O6/c1-7-44-26-11-10-23-28-20(16-35-23)15-24-22(29(26)28)14-21(17-37(24)6)30(40)36-33(19(4)5)32(42)39-25(13-18(2)3)31(41)38-12-8-9-27(38)34(39,43)45-33/h10-11,16,18-19,21-22,24-25,27,35,43H,7-9,12-15,17H2,1-6H3,(H,36,40)/t21-,22+,24-,25-,27+,33-,34+/m1/s1.

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

(6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 100925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).