cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

C25H31N3O3 — CID 11212347

IUPACcis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
SMILESO=C1NCCCN(C(=O)/C=C/c2ccccc2)CCCCN[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C25H31N3O3/c29-22(15-14-20-10-3-1-4-11-20)28-18-8-7-16-26-23(21-12-5-2-6-13-21)24(30)25(31)27-17-9-19-28/h1-6,10-15,23-24,26,30H,7-9,16-19H2,(H,27,31)/b15-14+/t23-,24-/m1/s1
InChIKeyFEFXJQOBIJQEHW-NVECHQRWSA-N
MW421.54 g/mol
LogP2.52
Rot. Bonds3

About cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 11212347) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID11212347
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namecis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
SMILESO=C1NCCCN(C(=O)/C=C/c2ccccc2)CCCCN[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C25H31N3O3/c29-22(15-14-20-10-3-1-4-11-20)28-18-8-7-16-26-23(21-12-5-2-6-13-21)24(30)25(31)27-17-9-19-28/h1-6,10-15,23-24,26,30H,7-9,16-19H2,(H,27,31)/b15-14+/t23-,24-/m1/s1
InChIKeyFEFXJQOBIJQEHW-NVECHQRWSA-N
XLogP2.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

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N1,N3-Bis[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethylpropanediamide
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N-Benzoyl-3-phenylisoserine, (2R,3S)-
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(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 68538837
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1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10207961
1-N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10278279
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3-phenylpropylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280009
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10301415

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one (CID 11212347) is cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one is O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCCCN[C@H](c2ccccc2)[C@H]1O.
What is the InChIKey of cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is FEFXJQOBIJQEHW-NVECHQRWSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-22(15-14-20-10-3-1-4-11-20)28-18-8-7-16-26-23(21-12-5-2-6-13-21)24(30)25(31)27-17-9-19-28/h1-6,10-15,23-24,26,30H,7-9,16-19H2,(H,27,31)/b15-14+/t23-,24-/m1/s1.
What are the key properties of cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 421.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-hydroxy-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 11212347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).