heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

C31H36ClN3O2 — CID 59429386

About heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (PubChem CID 59429386) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

Molecular Properties

• Compound Name: heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
• PubChem CID: 59429386
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
• SMILES: CCCCCCCOC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1C1CCCC1
• InChI: InChI=1S/C31H36ClN3O2/c1-2-3-4-5-8-17-37-31(36)23-13-15-26-22(18-23)12-16-27-29(26)34-35(30(27)21-9-6-7-10-21)25-14-11-24(20-33)28(32)19-25/h11,13-15,18-19,21,27,30H,2-10,12,16-17H2,1H3/t27-,30-/m0/s1
• InChIKey: RVVJELMBMILGPQ-FIBWVYCGSA-N
• XLogP: 7.68
• TPSA: 65.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?

The IUPAC name of heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (CID 59429386) is heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

What is the SMILES notation for heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?

The canonical SMILES for heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is CCCCCCCOC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1C1CCCC1.

What is the InChIKey of heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?

The InChIKey is RVVJELMBMILGPQ-FIBWVYCGSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-2-3-4-5-8-17-37-31(36)23-13-15-26-22(18-23)12-16-27-29(26)34-35(30(27)21-9-6-7-10-21)25-14-11-24(20-33)28(32)19-25/h11,13-15,18-19,21,27,30H,2-10,12,16-17H2,1H3/t27-,30-/m0/s1.

What are the key properties of heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?

heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate has a molecular weight of 518.10 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is sourced from PubChem (CID 59429386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).