1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one

C20H30N2O3 — CID 97420773

IUPAC1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one
SMILESCOCCN1C[C@H]2[C@@H](C1)N(C(=O)CCc1ccccc1)CC[C@H]2OC
InChIInChI=1S/C20H30N2O3/c1-24-13-12-21-14-17-18(15-21)22(11-10-19(17)25-2)20(23)9-8-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyVLOPBHJVTSOGBT-IPMKNSEASA-N
MW346.47 g/mol
LogP1.81
Rot. Bonds7

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

1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one (PubChem CID 97420773) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one
PubChem CID97420773
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one
SMILESCOCCN1C[C@H]2[C@@H](C1)N(C(=O)CCc1ccccc1)CC[C@H]2OC
InChIInChI=1S/C20H30N2O3/c1-24-13-12-21-14-17-18(15-21)22(11-10-19(17)25-2)20(23)9-8-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyVLOPBHJVTSOGBT-IPMKNSEASA-N
XLogP1.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

(3aR,7aR)-4-(2-methoxyethyl)-1-(3-phenylpropanoyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460746
[(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
[(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
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
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,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97477513
1-[(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-methylsulfonylethanone
CID 97421733
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one (CID 97420773) is 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one is COCCN1C[C@H]2[C@@H](C1)N(C(=O)CCc1ccccc1)CC[C@H]2OC.
What is the InChIKey of 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VLOPBHJVTSOGBT-IPMKNSEASA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-13-12-21-14-17-18(15-21)22(11-10-19(17)25-2)20(23)9-8-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one?
1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 97420773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).