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

C34H39N5O7S — CID 131632513

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

[(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate (PubChem CID 131632513) has the molecular formula C34H39N5O7S and a molecular weight of 661.78 g/mol. Its IUPAC name is [(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
• PubChem CID: 131632513
• Molecular Formula: C34H39N5O7S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.26
• IUPAC Name: [(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
• SMILES: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(OS(C)(=O)=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@@H]21
• InChI: InChI=1S/C34H39N5O7S/c1-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,45-33)46-47(3,43)44/h4-7,9-12,18,22,24,26-28,35H,8,13-17,19H2,1-3H3,(H,36,40)/t22-,24?,26+,27+,28+,33-,34-/m1/s1
• InChIKey: ZOZUFVUTVAZUDP-DCNHTUMVSA-N
• XLogP: 2.07
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	2.07
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-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate?

The IUPAC name of [(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate (CID 131632513) is [(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-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-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate?

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

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

The InChIKey is ZOZUFVUTVAZUDP-DCNHTUMVSA-N. The full InChI is InChI=1S/C34H39N5O7S/c1-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,45-33)46-47(3,43)44/h4-7,9-12,18,22,24,26-28,35H,8,13-17,19H2,1-3H3,(H,36,40)/t22-,24?,26+,27+,28+,33-,34-/m1/s1.

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

[(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate has a molecular weight of 661.78 g/mol, XLogP of 2.07, 6 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-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate is sourced from PubChem (CID 131632513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).