(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C16H24N2S — CID 97377225

IUPAC(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cc(CN2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cs1
InChIInChI=1S/C16H24N2S/c1-2-13(1)7-17-5-3-15-9-18(11-16(15)10-17)8-14-4-6-19-12-14/h4,6,12-13,15-16H,1-3,5,7-11H2/t15-,16+/m1/s1
InChIKeyGWLOAMKJLDNZLF-CVEARBPZSA-N
MW276.45 g/mol
LogP2.91
Rot. Bonds4

About (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 97377225) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID97377225
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cc(CN2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cs1
InChIInChI=1S/C16H24N2S/c1-2-13(1)7-17-5-3-15-9-18(11-16(15)10-17)8-14-4-6-19-12-14/h4,6,12-13,15-16H,1-3,5,7-11H2/t15-,16+/m1/s1
InChIKeyGWLOAMKJLDNZLF-CVEARBPZSA-N
XLogP2.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124916102
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97378976
4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
CID 131162358
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
(3S)-3-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 95869700

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 97377225) is (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is c1cc(CN2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cs1.
What is the InChIKey of (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is GWLOAMKJLDNZLF-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-13(1)7-17-5-3-15-9-18(11-16(15)10-17)8-14-4-6-19-12-14/h4,6,12-13,15-16H,1-3,5,7-11H2/t15-,16+/m1/s1.
What are the key properties of (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 276.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 97377225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).