1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

C21H25N3O3 — CID 171143667

IUPAC1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCOCC12CCN(C(=O)c3ccc4ncccc4c3)CC1CN(C(C)=O)C2
InChIInChI=1S/C21H25N3O3/c1-15(25)24-12-18-11-23(9-7-21(18,13-24)14-27-2)20(26)17-5-6-19-16(10-17)4-3-8-22-19/h3-6,8,10,18H,7,9,11-14H2,1-2H3
InChIKeyXFNBCTBASXVBTO-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.19
Rot. Bonds3

About 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 171143667) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID171143667
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCOCC12CCN(C(=O)c3ccc4ncccc4c3)CC1CN(C(C)=O)C2
InChIInChI=1S/C21H25N3O3/c1-15(25)24-12-18-11-23(9-7-21(18,13-24)14-27-2)20(26)17-5-6-19-16(10-17)4-3-8-22-19/h3-6,8,10,18H,7,9,11-14H2,1-2H3
InChIKeyXFNBCTBASXVBTO-UHFFFAOYSA-N
XLogP2.19
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 171143667) is 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is COCC12CCN(C(=O)c3ccc4ncccc4c3)CC1CN(C(C)=O)C2.
What is the InChIKey of 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is XFNBCTBASXVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15(25)24-12-18-11-23(9-7-21(18,13-24)14-27-2)20(26)17-5-6-19-16(10-17)4-3-8-22-19/h3-6,8,10,18H,7,9,11-14H2,1-2H3.
What are the key properties of 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7a-(methoxymethyl)-5-(quinoline-6-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 171143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).