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

C33H45N5O7S — CID 18608238

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

[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate (PubChem CID 18608238) has the molecular formula C33H45N5O7S and a molecular weight of 655.82 g/mol. Its IUPAC name is [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
• PubChem CID: 18608238
• Molecular Formula: C33H45N5O7S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.30
• IUPAC Name: [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
• SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(OS(C)(=O)=O)O[C@](NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
• InChI: InChI=1S/C33H45N5O7S/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(45-46(6,42)43)38(26)31(41)32(44-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,16,18-19,21,23,25-27,34H,8,11-15,17H2,1-6H3,(H,35,39)/t21-,23?,25-,26+,27+,32-,33-/m1/s1
• InChIKey: QFGGMQKUJAPSNN-MJGVEMGJSA-N
• XLogP: 2.50
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate (CID 18608238) is [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate.

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

The canonical SMILES for [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate is CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(OS(C)(=O)=O)O[C@](NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.

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

The InChIKey is QFGGMQKUJAPSNN-MJGVEMGJSA-N. The full InChI is InChI=1S/C33H45N5O7S/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(45-46(6,42)43)38(26)31(41)32(44-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,16,18-19,21,23,25-27,34H,8,11-15,17H2,1-6H3,(H,35,39)/t21-,23?,25-,26+,27+,32-,33-/m1/s1.

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

[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate has a molecular weight of 655.82 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate is sourced from PubChem (CID 18608238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).