[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate

C27H31N3O5 — CID 174452435

IUPAC[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate
SMILESCCC(=O)Oc1cn(-c2ccc(N3CCOCC3)cc2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C27H31N3O5/c1-2-26(31)35-25-19-30(22-6-4-21(5-7-22)29-11-15-34-16-12-29)24-8-3-20(17-23(24)27(25)32)18-28-9-13-33-14-10-28/h3-8,17,19H,2,9-16,18H2,1H3
InChIKeyLDEPYWJPFTXRPU-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.97
Rot. Bonds6

About [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate

[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate (PubChem CID 174452435) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate.

Molecular Properties

Compound Name[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate
PubChem CID174452435
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate
SMILESCCC(=O)Oc1cn(-c2ccc(N3CCOCC3)cc2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C27H31N3O5/c1-2-26(31)35-25-19-30(22-6-4-21(5-7-22)29-11-15-34-16-12-29)24-8-3-20(17-23(24)27(25)32)18-28-9-13-33-14-10-28/h3-8,17,19H,2,9-16,18H2,1H3
InChIKeyLDEPYWJPFTXRPU-UHFFFAOYSA-N
XLogP2.97
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(2,3-dihydro-1H-inden-5-yl)-6-(morpholin-4-ylmethyl)-4-oxoquinolin-3-yl] propanoate
CID 175240912
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 5277712
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277713
1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 141190200
1-methyl-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)quinolin-2-one
CID 177027614
N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277731
2-(1,2-dimethyl-6-morpholin-4-yl-4-oxoquinolin-3-yl)acetic acid
CID 82240026
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603

Frequently Asked Questions

What is the IUPAC name of [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate?
The IUPAC name of [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate (CID 174452435) is [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate.
What is the SMILES notation for [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate?
The canonical SMILES for [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate is CCC(=O)Oc1cn(-c2ccc(N3CCOCC3)cc2)c2ccc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate?
The InChIKey is LDEPYWJPFTXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-2-26(31)35-25-19-30(22-6-4-21(5-7-22)29-11-15-34-16-12-29)24-8-3-20(17-23(24)27(25)32)18-28-9-13-33-14-10-28/h3-8,17,19H,2,9-16,18H2,1H3.
What are the key properties of [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate?
[6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate has a molecular weight of 477.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(morpholin-4-ylmethyl)-1-(4-morpholin-4-ylphenyl)-4-oxoquinolin-3-yl] propanoate is sourced from PubChem (CID 174452435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).