[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

C17H24N4O2 — CID 97459937

IUPAC[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H24N4O2/c22-17(15-9-18-4-5-19-15)21-8-3-13-12-23-16(14(13)10-21)11-20-6-1-2-7-20/h4-5,9,13-14,16H,1-3,6-8,10-12H2/t13-,14-,16+/m1/s1
InChIKeyXNPOBMJONATOTL-FMKPAKJESA-N
MW316.40 g/mol
LogP1.05
Rot. Bonds3

About [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (PubChem CID 97459937) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
PubChem CID97459937
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H24N4O2/c22-17(15-9-18-4-5-19-15)21-8-3-13-12-23-16(14(13)10-21)11-20-6-1-2-7-20/h4-5,9,13-14,16H,1-3,6-8,10-12H2/t13-,14-,16+/m1/s1
InChIKeyXNPOBMJONATOTL-FMKPAKJESA-N
XLogP1.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (CID 97459937) is [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CC[C@@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1.
What is the InChIKey of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is XNPOBMJONATOTL-FMKPAKJESA-N. The full InChI is InChI=1S/C17H24N4O2/c22-17(15-9-18-4-5-19-15)21-8-3-13-12-23-16(14(13)10-21)11-20-6-1-2-7-20/h4-5,9,13-14,16H,1-3,6-8,10-12H2/t13-,14-,16+/m1/s1.
What are the key properties of [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 316.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97459937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).