4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione

C20H25NO4 — CID 20534391

IUPAC4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
SMILESCOc1cccc(C23CCCC2C(=O)N(CC2CCCO2)C(=O)C3)c1
InChIInChI=1S/C20H25NO4/c1-24-15-6-2-5-14(11-15)20-9-3-8-17(20)19(23)21(18(22)12-20)13-16-7-4-10-25-16/h2,5-6,11,16-17H,3-4,7-10,12-13H2,1H3
InChIKeyRATLKDKSNPEGSV-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.67
Rot. Bonds4

About 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione

4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione (PubChem CID 20534391) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione.

Molecular Properties

Compound Name4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
PubChem CID20534391
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
SMILESCOc1cccc(C23CCCC2C(=O)N(CC2CCCO2)C(=O)C3)c1
InChIInChI=1S/C20H25NO4/c1-24-15-6-2-5-14(11-15)20-9-3-8-17(20)19(23)21(18(22)12-20)13-16-7-4-10-25-16/h2,5-6,11,16-17H,3-4,7-10,12-13H2,1H3
InChIKeyRATLKDKSNPEGSV-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.67
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

(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
CID 86736476
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
9-[2-(3-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136238
(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one
CID 10970720
1'-(cyclopropylmethyl)-1-(oxolan-2-ylmethyl)spiro[3H-quinoline-4,4'-piperidine]-2-one
CID 134073270
1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8788983
1-(3-methoxyphenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 84995148
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
2-(3-methoxyphenyl)-3-[2-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83253145
1'-methylsulfonyl-1-(oxolan-2-ylmethyl)spiro[3H-quinoline-4,4'-piperidine]-2-one
CID 134073271

Frequently Asked Questions

What is the IUPAC name of 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione?
The IUPAC name of 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione (CID 20534391) is 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione.
What is the SMILES notation for 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione?
The canonical SMILES for 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione is COc1cccc(C23CCCC2C(=O)N(CC2CCCO2)C(=O)C3)c1.
What is the InChIKey of 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione?
The InChIKey is RATLKDKSNPEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-15-6-2-5-14(11-15)20-9-3-8-17(20)19(23)21(18(22)12-20)13-16-7-4-10-25-16/h2,5-6,11,16-17H,3-4,7-10,12-13H2,1H3.
What are the key properties of 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione?
4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione has a molecular weight of 343.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione is sourced from PubChem (CID 20534391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).