(4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C30H36N6O3 — CID 164859226

About (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

(4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164859226) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 164859226
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: CCNC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OC(C)c5cccc(C#CC(C)(C)O)c5)c4)cc32)C1
• InChI: InChI=1S/C30H36N6O3/c1-5-32-28(37)35-13-11-30(19-35)12-14-36-26(30)17-24(34-36)23-16-25(27(31)33-18-23)39-20(2)22-8-6-7-21(15-22)9-10-29(3,4)38/h6-8,15-18,20,38H,5,11-14,19H2,1-4H3,(H2,31,33)(H,32,37)/t20?,30-/m1/s1
• InChIKey: ZXXHNHODNLLWOQ-DPEBFZNWSA-N
• XLogP: 3.87
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164859226) is (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is CCNC(=O)N1CC[C@@]2(CCn3nc(-c4cnc(N)c(OC(C)c5cccc(C#CC(C)(C)O)c5)c4)cc32)C1.

What is the InChIKey of (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is ZXXHNHODNLLWOQ-DPEBFZNWSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-5-32-28(37)35-13-11-30(19-35)12-14-36-26(30)17-24(34-36)23-16-25(27(31)33-18-23)39-20(2)22-8-6-7-21(15-22)9-10-29(3,4)38/h6-8,15-18,20,38H,5,11-14,19H2,1-4H3,(H2,31,33)(H,32,37)/t20?,30-/m1/s1.

What are the key properties of (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

(4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[6-amino-5-[1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethoxy]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164859226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).