(6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C32H41N5O6 — CID 170394287

About (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 170394287) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 170394287
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CC(C)CC1C(=O)N2CCC[C@H]2C2(O)OC(NC(=O)[C@@H]3C=C4c5cccc6[nH]c(O)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
• InChI: InChI=1S/C32H41N5O6/c1-16(2)12-24-29(40)36-11-7-10-25(36)32(42)37(24)30(41)31(43-32,17(3)4)34-27(38)18-13-20-19-8-6-9-22-26(19)21(28(39)33-22)14-23(20)35(5)15-18/h6,8-9,13,16-18,23-25,33,39,42H,7,10-12,14-15H2,1-5H3,(H,34,38)/t18-,23-,24?,25+,31?,32?/m1/s1
• InChIKey: MXTBHCZVXXNMIX-ZEWBDNLUSA-N
• XLogP: 2.14
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 170394287) is (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CC(C)CC1C(=O)N2CCC[C@H]2C2(O)OC(NC(=O)[C@@H]3C=C4c5cccc6[nH]c(O)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.

What is the InChIKey of (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is MXTBHCZVXXNMIX-ZEWBDNLUSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-16(2)12-24-29(40)36-11-7-10-25(36)32(42)37(24)30(41)31(43-32,17(3)4)34-27(38)18-13-20-19-8-6-9-22-26(19)21(28(39)33-22)14-23(20)35(5)15-18/h6,8-9,13,16-18,23-25,33,39,42H,7,10-12,14-15H2,1-5H3,(H,34,38)/t18-,23-,24?,25+,31?,32?/m1/s1.

What are the key properties of (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-5-hydroxy-N-[(1S)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 170394287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).