2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

C27H35N3O5 — CID 110069773

IUPAC2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(Cc1ccc(N3CCOCC3)cc1)CC(=O)NCCCCCO2
InChIInChI=1S/C27H35N3O5/c31-26-20-29(18-21-4-7-24(8-5-21)30-11-14-34-15-12-30)19-23-16-22(17-27(32)33)6-9-25(23)35-13-3-1-2-10-28-26/h4-9,16H,1-3,10-15,17-20H2,(H,28,31)(H,32,33)
InChIKeyITBRGJMECJWFQB-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.83
Rot. Bonds5

About 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (PubChem CID 110069773) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
PubChem CID110069773
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(Cc1ccc(N3CCOCC3)cc1)CC(=O)NCCCCCO2
InChIInChI=1S/C27H35N3O5/c31-26-20-29(18-21-4-7-24(8-5-21)30-11-14-34-15-12-30)19-23-16-22(17-27(32)33)6-9-25(23)35-13-3-1-2-10-28-26/h4-9,16H,1-3,10-15,17-20H2,(H,28,31)(H,32,33)
InChIKeyITBRGJMECJWFQB-UHFFFAOYSA-N
XLogP2.83
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069659
11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 175657358
3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068590
2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069649
2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069653
11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110067988
3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 175656871
2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid
CID 110071198
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide
CID 110067721
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110067737
2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069993
3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide
CID 110070377

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The IUPAC name of 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (CID 110069773) is 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.
What is the SMILES notation for 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The canonical SMILES for 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CN(Cc1ccc(N3CCOCC3)cc1)CC(=O)NCCCCCO2.
What is the InChIKey of 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The InChIKey is ITBRGJMECJWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c31-26-20-29(18-21-4-7-24(8-5-21)30-11-14-34-15-12-30)19-23-16-22(17-27(32)33)6-9-25(23)35-13-3-1-2-10-28-26/h4-9,16H,1-3,10-15,17-20H2,(H,28,31)(H,32,33).
What are the key properties of 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid has a molecular weight of 481.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is sourced from PubChem (CID 110069773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).