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

C33H30ClN3O4 — CID 59429422

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

(2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (PubChem CID 59429422) has the molecular formula C33H30ClN3O4 and a molecular weight of 568.07 g/mol. Its IUPAC name is (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
• PubChem CID: 59429422
• Molecular Formula: C33H30ClN3O4
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.19
• IUPAC Name: (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)OCC(=O)OCc5ccccc5)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
• InChI: InChI=1S/C33H30ClN3O4/c1-35-29-16-13-25(18-28(29)34)37-32(22-9-5-6-10-22)27-15-11-23-17-24(12-14-26(23)31(27)36-37)33(39)41-20-30(38)40-19-21-7-3-2-4-8-21/h2-4,7-8,12-14,16-18,22,27,32H,5-6,9-11,15,19-20H2/t27-,32-/m0/s1
• InChIKey: DPHJTBMFOKEMPO-UCGGBYDDSA-N
• XLogP: 7.14
• TPSA: 72.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (CID 59429422) is (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

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

The canonical SMILES for (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)OCC(=O)OCc5ccccc5)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl.

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

The InChIKey is DPHJTBMFOKEMPO-UCGGBYDDSA-N. The full InChI is InChI=1S/C33H30ClN3O4/c1-35-29-16-13-25(18-28(29)34)37-32(22-9-5-6-10-22)27-15-11-23-17-24(12-14-26(23)31(27)36-37)33(39)41-20-30(38)40-19-21-7-3-2-4-8-21/h2-4,7-8,12-14,16-18,22,27,32H,5-6,9-11,15,19-20H2/t27-,32-/m0/s1.

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

(2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate has a molecular weight of 568.07 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-phenylmethoxyethyl) (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is sourced from PubChem (CID 59429422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).