(6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid

C27H34N6O4 — CID 54587002

About (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid

(6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid (PubChem CID 54587002) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid.

Molecular Properties

• Compound Name: (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid
• PubChem CID: 54587002
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid
• SMILES: CN1C[C@H](c2nnnn2C2CCCCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C23H30N6.C4H4O4/c1-27-13-15-12-21-19(18-9-6-10-20(27)22(15)18)11-16(14-28(21)2)23-24-25-26-29(23)17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h6,9-10,13,16-17,19,21H,3-5,7-8,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-,21-;/m1./s1
• InChIKey: BJLUXPTWIQADGV-BHQRWJJSSA-N
• XLogP: 3.51
• TPSA: 126.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?

The IUPAC name of (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid (CID 54587002) is (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid.

What is the SMILES notation for (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?

The canonical SMILES for (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid is CN1C[C@H](c2nnnn2C2CCCCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?

The InChIKey is BJLUXPTWIQADGV-BHQRWJJSSA-N. The full InChI is InChI=1S/C23H30N6.C4H4O4/c1-27-13-15-12-21-19(18-9-6-10-20(27)22(15)18)11-16(14-28(21)2)23-24-25-26-29(23)17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h6,9-10,13,16-17,19,21H,3-5,7-8,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-,21-;/m1./s1.

What are the key properties of (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?

(6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid has a molecular weight of 506.61 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-9-(1-cyclohexyltetrazol-5-yl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid is sourced from PubChem (CID 54587002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).