(6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C33H43N5O5 — CID 133126569

About (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 133126569) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 133126569
• Molecular Formula: C33H43N5O5
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.33
• IUPAC Name: (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CCC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12
• InChI: InChI=1S/C33H43N5O5/c1-6-19(4)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(2)3)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34,42H,6,8,11-13,15,17H2,1-5H3,(H,35,39)/t19?,21-,25-,26+,27+,32-,33+/m0/s1
• InChIKey: YWUPWZLPDBNQNZ-STRVVLSCSA-N
• XLogP: 2.82
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 133126569) is (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12.

What is the InChIKey of (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is YWUPWZLPDBNQNZ-STRVVLSCSA-N. The full InChI is InChI=1S/C33H43N5O5/c1-6-19(4)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(2)3)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34,42H,6,8,11-13,15,17H2,1-5H3,(H,35,39)/t19?,21-,25-,26+,27+,32-,33+/m0/s1.

What are the key properties of (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

(6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 133126569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).