2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C18H27N3O3 — CID 171144918

IUPAC2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCOCCCn1c(C)cc(C(=O)N2CC3CNC(=O)CC3C2)c1C
InChIInChI=1S/C18H27N3O3/c1-12-7-16(13(2)21(12)5-4-6-24-3)18(23)20-10-14-8-17(22)19-9-15(14)11-20/h7,14-15H,4-6,8-11H2,1-3H3,(H,19,22)
InChIKeyBRYTUUUTSDNHBY-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.35
Rot. Bonds5

About 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 171144918) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID171144918
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCOCCCn1c(C)cc(C(=O)N2CC3CNC(=O)CC3C2)c1C
InChIInChI=1S/C18H27N3O3/c1-12-7-16(13(2)21(12)5-4-6-24-3)18(23)20-10-14-8-17(22)19-9-15(14)11-20/h7,14-15H,4-6,8-11H2,1-3H3,(H,19,22)
InChIKeyBRYTUUUTSDNHBY-UHFFFAOYSA-N
XLogP1.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 171144918) is 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is COCCCn1c(C)cc(C(=O)N2CC3CNC(=O)CC3C2)c1C.
What is the InChIKey of 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is BRYTUUUTSDNHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-7-16(13(2)21(12)5-4-6-24-3)18(23)20-10-14-8-17(22)19-9-15(14)11-20/h7,14-15H,4-6,8-11H2,1-3H3,(H,19,22).
What are the key properties of 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 333.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 171144918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).