[(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

C20H28N2O3 — CID 97420788

IUPAC[(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
SMILESCOc1cccc(C(=O)N2CC[C@@H](OC)[C@H]3CN(CC4CC4)C[C@H]32)c1
InChIInChI=1S/C20H28N2O3/c1-24-16-5-3-4-15(10-16)20(23)22-9-8-19(25-2)17-12-21(13-18(17)22)11-14-6-7-14/h3-5,10,14,17-19H,6-9,11-13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyGYUULIVBBZNIBP-IPMKNSEASA-N
MW344.45 g/mol
LogP2.27
Rot. Bonds5

About [(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

[(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 (PubChem CID 97420788) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 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]-(3-methoxyphenyl)methanone.

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]-(3-methoxyphenyl)methanone
PubChem CID97420788
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2CC[C@@H](OC)[C@H]3CN(CC4CC4)C[C@H]32)c1
InChIInChI=1S/C20H28N2O3/c1-24-16-5-3-4-15(10-16)20(23)22-9-8-19(25-2)17-12-21(13-18(17)22)11-14-6-7-14/h3-5,10,14,17-19H,6-9,11-13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyGYUULIVBBZNIBP-IPMKNSEASA-N
XLogP2.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.27
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]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(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
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155824478
[(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
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97420793
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420782
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone
CID 124794053
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155854753
[(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
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783
[(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
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
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213

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]-(3-methoxyphenyl)methanone?
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]-(3-methoxyphenyl)methanone (CID 97420788) is [(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.
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]-(3-methoxyphenyl)methanone?
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]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC[C@@H](OC)[C@H]3CN(CC4CC4)C[C@H]32)c1.
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]-(3-methoxyphenyl)methanone?
The InChIKey is GYUULIVBBZNIBP-IPMKNSEASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-16-5-3-4-15(10-16)20(23)22-9-8-19(25-2)17-12-21(13-18(17)22)11-14-6-7-14/h3-5,10,14,17-19H,6-9,11-13H2,1-2H3/t17-,18+,19+/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]-(3-methoxyphenyl)methanone?
[(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 has a molecular weight of 344.45 g/mol, XLogP of 2.27, 5 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]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 97420788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).