ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C30H31ClN2O3 — CID 163529595

IUPACethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESC=COC(=O)c1ccc(CCn2c(CN(C=C)[C@@H](C)c3ccccc3)c(C3CC3)cc(Cl)c2=O)cc1
InChIInChI=1S/C30H31ClN2O3/c1-4-32(21(3)23-9-7-6-8-10-23)20-28-26(24-15-16-24)19-27(31)29(34)33(28)18-17-22-11-13-25(14-12-22)30(35)36-5-2/h4-14,19,21,24H,1-2,15-18,20H2,3H3/t21-/m0/s1
InChIKeyDRTZYWDRXZVUFJ-NRFANRHFSA-N
MW503.04 g/mol
LogP6.63
Rot. Bonds11

About ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 163529595) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Nameethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
PubChem CID163529595
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Nameethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESC=COC(=O)c1ccc(CCn2c(CN(C=C)[C@@H](C)c3ccccc3)c(C3CC3)cc(Cl)c2=O)cc1
InChIInChI=1S/C30H31ClN2O3/c1-4-32(21(3)23-9-7-6-8-10-23)20-28-26(24-15-16-24)19-27(31)29(34)33(28)18-17-22-11-13-25(14-12-22)30(35)36-5-2/h4-14,19,21,24H,1-2,15-18,20H2,3H3/t21-/m0/s1
InChIKeyDRTZYWDRXZVUFJ-NRFANRHFSA-N
XLogP6.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The IUPAC name of ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 163529595) is ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is C=COC(=O)c1ccc(CCn2c(CN(C=C)[C@@H](C)c3ccccc3)c(C3CC3)cc(Cl)c2=O)cc1.
What is the InChIKey of ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The InChIKey is DRTZYWDRXZVUFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-4-32(21(3)23-9-7-6-8-10-23)20-28-26(24-15-16-24)19-27(31)29(34)33(28)18-17-22-11-13-25(14-12-22)30(35)36-5-2/h4-14,19,21,24H,1-2,15-18,20H2,3H3/t21-/m0/s1.
What are the key properties of ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 503.04 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 163529595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).