(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C19H25N3OS — CID 97420811

IUPAC(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21
InChIInChI=1S/C19H25N3OS/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3/t17-,18+,19+/m0/s1
InChIKeySWNHRRTYWNZJDG-IPMKNSEASA-N
MW343.50 g/mol
LogP2.86
Rot. Bonds5

About (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97420811) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97420811
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21
InChIInChI=1S/C19H25N3OS/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3/t17-,18+,19+/m0/s1
InChIKeySWNHRRTYWNZJDG-IPMKNSEASA-N
XLogP2.86
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97420811) is (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is SWNHRRTYWNZJDG-IPMKNSEASA-N. The full InChI is InChI=1S/C19H25N3OS/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 343.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97420811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).