[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone

C21H27N5O2 — CID 154788429

IUPAC[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone
SMILESCCN1CC2(CCN(C(=O)c3ccnc(-n4cccn4)c3)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C21H27N5O2/c1-2-24-15-21(17-13-28-14-18(17)24)5-10-25(11-6-21)20(27)16-4-8-22-19(12-16)26-9-3-7-23-26/h3-4,7-9,12,17-18H,2,5-6,10-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyFGXMHSFPGNCZFA-ZWKOTPCHSA-N
MW381.48 g/mol
LogP1.84
Rot. Bonds3

About [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone

[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone (PubChem CID 154788429) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone
PubChem CID154788429
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone
SMILESCCN1CC2(CCN(C(=O)c3ccnc(-n4cccn4)c3)CC2)[C@H]2COC[C@H]21
InChIInChI=1S/C21H27N5O2/c1-2-24-15-21(17-13-28-14-18(17)24)5-10-25(11-6-21)20(27)16-4-8-22-19(12-16)26-9-3-7-23-26/h3-4,7-9,12,17-18H,2,5-6,10-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyFGXMHSFPGNCZFA-ZWKOTPCHSA-N
XLogP1.84
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone?
The IUPAC name of [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone (CID 154788429) is [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone is CCN1CC2(CCN(C(=O)c3ccnc(-n4cccn4)c3)CC2)[C@H]2COC[C@H]21.
What is the InChIKey of [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone?
The InChIKey is FGXMHSFPGNCZFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-24-15-21(17-13-28-14-18(17)24)5-10-25(11-6-21)20(27)16-4-8-22-19(12-16)26-9-3-7-23-26/h3-4,7-9,12,17-18H,2,5-6,10-11,13-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone?
[(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-yl]-(2-pyrazol-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 154788429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).