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

C20H27N3O — CID 98777331

IUPAC3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C20H27N3O/c21-11-16-4-3-5-17(10-16)12-23-9-6-18-15-24-20(19(18)13-23)14-22-7-1-2-8-22/h3-5,10,18-20H,1-2,6-9,12-15H2/t18-,19-,20+/m1/s1
InChIKeyJQPKVYRPIBQALQ-AQNXPRMDSA-N
MW325.46 g/mol
LogP2.49
Rot. Bonds4

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

3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile (PubChem CID 98777331) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
PubChem CID98777331
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C20H27N3O/c21-11-16-4-3-5-17(10-16)12-23-9-6-18-15-24-20(19(18)13-23)14-22-7-1-2-8-22/h3-5,10,18-20H,1-2,6-9,12-15H2/t18-,19-,20+/m1/s1
InChIKeyJQPKVYRPIBQALQ-AQNXPRMDSA-N
XLogP2.49
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile (CID 98777331) is 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)c1.
What is the InChIKey of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The InChIKey is JQPKVYRPIBQALQ-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H27N3O/c21-11-16-4-3-5-17(10-16)12-23-9-6-18-15-24-20(19(18)13-23)14-22-7-1-2-8-22/h3-5,10,18-20H,1-2,6-9,12-15H2/t18-,19-,20+/m1/s1.
What are the key properties of 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile has a molecular weight of 325.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 98777331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).