1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione

C16H17NO4 — CID 18372277

IUPAC1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione
SMILESCOc1cccc(C(=O)N2C(=O)CCC3C(=O)CCC32)c1
InChIInChI=1S/C16H17NO4/c1-21-11-4-2-3-10(9-11)16(20)17-13-6-7-14(18)12(13)5-8-15(17)19/h2-4,9,12-13H,5-8H2,1H3
InChIKeyQKSGTRDFVRDWOW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.81
Rot. Bonds2

About 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione

1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione (PubChem CID 18372277) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione
PubChem CID18372277
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione
SMILESCOc1cccc(C(=O)N2C(=O)CCC3C(=O)CCC32)c1
InChIInChI=1S/C16H17NO4/c1-21-11-4-2-3-10(9-11)16(20)17-13-6-7-14(18)12(13)5-8-15(17)19/h2-4,9,12-13H,5-8H2,1H3
InChIKeyQKSGTRDFVRDWOW-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxybenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131640170
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[4-[(1S,2S)-2-methoxycyclohexyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26771859
5-hydroxy-1-(4-methoxybenzoyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 18314111
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
1-(3-methoxybenzoyl)imidazolidin-2-one
CID 54776384
(2,6-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63911962
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione?
The IUPAC name of 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione (CID 18372277) is 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione.
What is the SMILES notation for 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione?
The canonical SMILES for 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione is COc1cccc(C(=O)N2C(=O)CCC3C(=O)CCC32)c1.
What is the InChIKey of 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione?
The InChIKey is QKSGTRDFVRDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-11-4-2-3-10(9-11)16(20)17-13-6-7-14(18)12(13)5-8-15(17)19/h2-4,9,12-13H,5-8H2,1H3.
What are the key properties of 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione?
1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione has a molecular weight of 287.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydrocyclopenta[b]pyridine-2,5-dione is sourced from PubChem (CID 18372277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).