[(4R,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 97420779

IUPAC[(4R,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]21
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-ARFHVFGLSA-N
MW320.46 g/mol
LogP2.32
Rot. Bonds4

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

[(4R,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 97420779) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [(4R,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[(4R,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 CID97420779
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[(4R,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]21
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-ARFHVFGLSA-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 [(4R,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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Related Compounds

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377400
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377477
1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97420748
[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
CID 97420772
1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421627
[(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
1-[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421669
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460088
[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 97460106
[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
CID 97460320
[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
CID 97460330
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97508942

Frequently Asked Questions

What is the IUPAC name of [(4R,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 [(4R,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 97420779) is [(4R,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 [(4R,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 [(4R,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]21.
What is the InChIKey of [(4R,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-ARFHVFGLSA-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 [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone?
[(4R,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 [(4R,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 97420779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).