[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone

C17H24N2O2S — CID 97421660

IUPAC[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
SMILESCO[C@H]1CCN(C(=O)c2ccsc2)[C@@H]2CN(CC3CC3)C[C@H]12
InChIInChI=1S/C17H24N2O2S/c1-21-16-4-6-19(17(20)13-5-7-22-11-13)15-10-18(9-14(15)16)8-12-2-3-12/h5,7,11-12,14-16H,2-4,6,8-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyCEBKPKBKZAIUMW-XHSDSOJGSA-N
MW320.46 g/mol
LogP2.32
Rot. Bonds4

About [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone (PubChem CID 97421660) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
PubChem CID97421660
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
SMILESCO[C@H]1CCN(C(=O)c2ccsc2)[C@@H]2CN(CC3CC3)C[C@H]12
InChIInChI=1S/C17H24N2O2S/c1-21-16-4-6-19(17(20)13-5-7-22-11-13)15-10-18(9-14(15)16)8-12-2-3-12/h5,7,11-12,14-16H,2-4,6,8-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyCEBKPKBKZAIUMW-XHSDSOJGSA-N
XLogP2.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone (CID 97421660) is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone is CO[C@H]1CCN(C(=O)c2ccsc2)[C@@H]2CN(CC3CC3)C[C@H]12.
What is the InChIKey of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is CEBKPKBKZAIUMW-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-21-16-4-6-19(17(20)13-5-7-22-11-13)15-10-18(9-14(15)16)8-12-2-3-12/h5,7,11-12,14-16H,2-4,6,8-10H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone?
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 320.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97421660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).