tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

C26H29Cl2N5O3 — CID 175780067

About tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 175780067) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 175780067
• Molecular Formula: C26H29Cl2N5O3
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OCc5c(Cl)cccc5Cl)c4)cc32)C1
• InChI: InChI=1S/C26H29Cl2N5O3/c1-25(2,3)36-24(34)32-9-7-26(15-32)8-10-33-22(26)12-20(31-33)16-11-21(23(29)30-13-16)35-14-17-18(27)5-4-6-19(17)28/h4-6,11-13H,7-10,14-15H2,1-3H3,(H2,29,30)/t26-/m1/s1
• InChIKey: OJPCHBCIJHQCGD-AREMUKBSSA-N
• XLogP: 5.70
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (CID 175780067) is tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OCc5c(Cl)cccc5Cl)c4)cc32)C1.

What is the InChIKey of tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is OJPCHBCIJHQCGD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-25(2,3)36-24(34)32-9-7-26(15-32)8-10-33-22(26)12-20(31-33)16-11-21(23(29)30-13-16)35-14-17-18(27)5-4-6-19(17)28/h4-6,11-13H,7-10,14-15H2,1-3H3,(H2,29,30)/t26-/m1/s1.

What are the key properties of tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-2-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 175780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).