(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C18H25N3O3 — CID 124794766

IUPAC(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCOCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1
InChIInChI=1S/C18H25N3O3/c1-3-24-12-18(23)20-10-9-16-15(20)7-8-17(22)21(16)11-14-6-4-5-13(2)19-14/h4-6,15-16H,3,7-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyNYECZZSMAAAHKS-HZPDHXFCSA-N
MW331.42 g/mol
LogP1.52
Rot. Bonds5

About (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124794766) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124794766
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCOCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1
InChIInChI=1S/C18H25N3O3/c1-3-24-12-18(23)20-10-9-16-15(20)7-8-17(22)21(16)11-14-6-4-5-13(2)19-14/h4-6,15-16H,3,7-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyNYECZZSMAAAHKS-HZPDHXFCSA-N
XLogP1.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379387
1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
CID 97386517
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243
(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830891
(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124795820
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155826023
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(3aR,7aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686082
(3aS,6aR)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 125220159
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
CID 124826133

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124794766) is (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCOCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1.
What is the InChIKey of (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is NYECZZSMAAAHKS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-24-12-18(23)20-10-9-16-15(20)7-8-17(22)21(16)11-14-6-4-5-13(2)19-14/h4-6,15-16H,3,7-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 331.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124794766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).