methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

C26H28N2O5 — CID 123542059

IUPACmethyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C2CCCN2c2ccc(C)cc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)28-9-3-4-22(28)20-14-18(26(30)31-2)15-21-23(29)16-24(33-25(20)21)27-10-12-32-13-11-27/h5-8,14-16,22H,3-4,9-13H2,1-2H3
InChIKeyFSOFDOLSJIKBHE-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.07
Rot. Bonds4

About methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (PubChem CID 123542059) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
PubChem CID123542059
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C2CCCN2c2ccc(C)cc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)28-9-3-4-22(28)20-14-18(26(30)31-2)15-21-23(29)16-24(33-25(20)21)27-10-12-32-13-11-27/h5-8,14-16,22H,3-4,9-13H2,1-2H3
InChIKeyFSOFDOLSJIKBHE-UHFFFAOYSA-N
XLogP4.07
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 89051670
8-[1-(3-methoxyphenyl)pyrrolidin-2-yl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 89051673
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-(2-methylmorpholin-4-yl)-4-oxochromene-6-carboxylate
CID 89051890
8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672435
methyl 2-morpholin-4-yl-4-oxo-8-(1H-pyrrol-2-yl)chromene-6-carboxylate
CID 174712994
8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
CID 86672443
methyl 8-[1-(3,4-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129030318
methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 67194705
8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 162108078
methyl 2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromene-8-carboxylate
CID 166035063
8-bromo-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 86672414

Frequently Asked Questions

What is the IUPAC name of methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The IUPAC name of methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (CID 123542059) is methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The canonical SMILES for methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is COC(=O)c1cc(C2CCCN2c2ccc(C)cc2)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The InChIKey is FSOFDOLSJIKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)28-9-3-4-22(28)20-14-18(26(30)31-2)15-21-23(29)16-24(33-25(20)21)27-10-12-32-13-11-27/h5-8,14-16,22H,3-4,9-13H2,1-2H3.
What are the key properties of methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is sourced from PubChem (CID 123542059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).