methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate

C31H26ClN7O3 — CID 58116620

IUPACmethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H26ClN7O3/c1-42-31(41)16-22-7-9-23(10-8-22)25-18-28(36-33-19-25)27(15-21-5-3-2-4-6-21)35-30(40)14-11-24-17-26(32)12-13-29(24)39-20-34-37-38-39/h2-14,17-20,27H,15-16H2,1H3,(H,35,40)/b14-11+/t27-/m0/s1
InChIKeyVTRJCRWBZJXEFN-SHEYNDHISA-N
MW580.05 g/mol
LogP4.60
Rot. Bonds10

About methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate (PubChem CID 58116620) has the molecular formula C31H26ClN7O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate
PubChem CID58116620
Molecular FormulaC31H26ClN7O3
Molecular Weight580.05 g/mol
Exact Mass579.18
IUPAC Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H26ClN7O3/c1-42-31(41)16-22-7-9-23(10-8-22)25-18-28(36-33-19-25)27(15-21-5-3-2-4-6-21)35-30(40)14-11-24-17-26(32)12-13-29(24)39-20-34-37-38-39/h2-14,17-20,27H,15-16H2,1H3,(H,35,40)/b14-11+/t27-/m0/s1
InChIKeyVTRJCRWBZJXEFN-SHEYNDHISA-N
XLogP4.60
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.05
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate (CID 58116620) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1.
What is the InChIKey of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate?
The InChIKey is VTRJCRWBZJXEFN-SHEYNDHISA-N. The full InChI is InChI=1S/C31H26ClN7O3/c1-42-31(41)16-22-7-9-23(10-8-22)25-18-28(36-33-19-25)27(15-21-5-3-2-4-6-21)35-30(40)14-11-24-17-26(32)12-13-29(24)39-20-34-37-38-39/h2-14,17-20,27H,15-16H2,1H3,(H,35,40)/b14-11+/t27-/m0/s1.
What are the key properties of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate has a molecular weight of 580.05 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).