[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C18H27N3O2 — CID 133137508

IUPAC[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCCN1C[C@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nc(C)c3)[C@H]2C1
InChIInChI=1S/C18H27N3O2/c1-5-20-10-15-16(11-20)21(7-6-17(15)23-4)18(22)14-8-12(2)19-13(3)9-14/h8-9,15-17H,5-7,10-11H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyCRGCITTXDQVTEP-IKGGRYGDSA-N
MW317.43 g/mol
LogP1.88
Rot. Bonds3

About [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 133137508) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID133137508
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCCN1C[C@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nc(C)c3)[C@H]2C1
InChIInChI=1S/C18H27N3O2/c1-5-20-10-15-16(11-20)21(7-6-17(15)23-4)18(22)14-8-12(2)19-13(3)9-14/h8-9,15-17H,5-7,10-11H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyCRGCITTXDQVTEP-IKGGRYGDSA-N
XLogP1.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methoxyphenyl)methanone
CID 97420751
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 133142797
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420744
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97420741
1-[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 133143000
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 133136214
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
CID 133144282
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 133144945
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 97420788
[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 97423266
[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
CID 124790164
[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 124789933

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 133137508) is [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is CCN1C[C@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nc(C)c3)[C@H]2C1.
What is the InChIKey of [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is CRGCITTXDQVTEP-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-20-10-15-16(11-20)21(7-6-17(15)23-4)18(22)14-8-12(2)19-13(3)9-14/h8-9,15-17H,5-7,10-11H2,1-4H3/t15-,16+,17+/m1/s1.
What are the key properties of [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 317.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 133137508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).