(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H22N2O4 — CID 124799216

IUPAC(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C)o1
InChIInChI=1S/C16H22N2O4/c1-11-3-5-14(22-11)16(20)18-8-7-13-12(18)4-6-15(19)17(13)9-10-21-2/h3,5,12-13H,4,6-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyNZZTXRXHIQDGTL-QWHCGFSZSA-N
MW306.36 g/mol
LogP1.44
Rot. Bonds4

About (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124799216) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124799216
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C)o1
InChIInChI=1S/C16H22N2O4/c1-11-3-5-14(22-11)16(20)18-8-7-13-12(18)4-6-15(19)17(13)9-10-21-2/h3,5,12-13H,4,6-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyNZZTXRXHIQDGTL-QWHCGFSZSA-N
XLogP1.44
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one 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

(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
(3aR,7aR)-4-(2-methoxyethyl)-1-(3-phenylpropanoyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460746
(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 124798570
[(4aR,7S,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133137733
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824677
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone
CID 97459020
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124799216) is (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is COCCN1C(=O)CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C)o1.
What is the InChIKey of (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is NZZTXRXHIQDGTL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-3-5-14(22-11)16(20)18-8-7-13-12(18)4-6-15(19)17(13)9-10-21-2/h3,5,12-13H,4,6-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 306.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-(2-methoxyethyl)-1-(5-methylfuran-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124799216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).