3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile

C20H29N3O — CID 97459926

IUPAC3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
SMILESCC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21
InChIInChI=1S/C20H29N3O/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyFQHAVMYAIIIKLO-SLFFLAALSA-N
MW327.47 g/mol
LogP2.74
Rot. Bonds5

About 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile

3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile (PubChem CID 97459926) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
PubChem CID97459926
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
SMILESCC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21
InChIInChI=1S/C20H29N3O/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyFQHAVMYAIIIKLO-SLFFLAALSA-N
XLogP2.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-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-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile (CID 97459926) is 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile is CC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21.
What is the InChIKey of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
The InChIKey is FQHAVMYAIIIKLO-SLFFLAALSA-N. The full InChI is InChI=1S/C20H29N3O/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile?
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile has a molecular weight of 327.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 97459926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).