methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate

C24H23NO5 — CID 16759318

IUPACmethyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(c2ccccc2)=Cc2ccccc2C1C1(C(=O)OC)CCCC1=O
InChIInChI=1S/C24H23NO5/c1-29-22(27)24(14-8-13-20(24)26)21-18-12-7-6-11-17(18)15-19(25(21)23(28)30-2)16-9-4-3-5-10-16/h3-7,9-12,15,21H,8,13-14H2,1-2H3
InChIKeyLLDBEKZQWUMNCM-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.22
Rot. Bonds3

About methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate

methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate (PubChem CID 16759318) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
PubChem CID16759318
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(c2ccccc2)=Cc2ccccc2C1C1(C(=O)OC)CCCC1=O
InChIInChI=1S/C24H23NO5/c1-29-22(27)24(14-8-13-20(24)26)21-18-12-7-6-11-17(18)15-19(25(21)23(28)30-2)16-9-4-3-5-10-16/h3-7,9-12,15,21H,8,13-14H2,1-2H3
InChIKeyLLDBEKZQWUMNCM-UHFFFAOYSA-N
XLogP4.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate (CID 16759318) is methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate is COC(=O)N1C(c2ccccc2)=Cc2ccccc2C1C1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate?
The InChIKey is LLDBEKZQWUMNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-29-22(27)24(14-8-13-20(24)26)21-18-12-7-6-11-17(18)15-19(25(21)23(28)30-2)16-9-4-3-5-10-16/h3-7,9-12,15,21H,8,13-14H2,1-2H3.
What are the key properties of methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate?
methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).