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

C31H31Cl2N7O3 — CID 58116635

IUPACmethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](CC3CCCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C31H31Cl2N7O3/c1-43-30(42)16-21-7-9-22(10-8-21)25-18-27(36-37-31(25)33)26(15-20-5-3-2-4-6-20)35-29(41)14-11-23-17-24(32)12-13-28(23)40-19-34-38-39-40/h7-14,17-20,26H,2-6,15-16H2,1H3,(H,35,41)/b14-11+/t26-/m0/s1
InChIKeyOECRDKLDEMANBO-XZXPPUMWSA-N
MW620.54 g/mol
LogP5.98
Rot. Bonds10

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

methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate (PubChem CID 58116635) has the molecular formula C31H31Cl2N7O3 and a molecular weight of 620.54 g/mol. Its IUPAC name is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate
PubChem CID58116635
Molecular FormulaC31H31Cl2N7O3
Molecular Weight620.54 g/mol
Exact Mass619.19
IUPAC Namemethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](CC3CCCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C31H31Cl2N7O3/c1-43-30(42)16-21-7-9-22(10-8-21)25-18-27(36-37-31(25)33)26(15-20-5-3-2-4-6-20)35-29(41)14-11-23-17-24(32)12-13-28(23)40-19-34-38-39-40/h7-14,17-20,26H,2-6,15-16H2,1H3,(H,35,41)/b14-11+/t26-/m0/s1
InChIKeyOECRDKLDEMANBO-XZXPPUMWSA-N
XLogP5.98
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 55.98
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-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate (CID 58116635) is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](CC3CCCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate?
The InChIKey is OECRDKLDEMANBO-XZXPPUMWSA-N. The full InChI is InChI=1S/C31H31Cl2N7O3/c1-43-30(42)16-21-7-9-22(10-8-21)25-18-27(36-37-31(25)33)26(15-20-5-3-2-4-6-20)35-29(41)14-11-23-17-24(32)12-13-28(23)40-19-34-38-39-40/h7-14,17-20,26H,2-6,15-16H2,1H3,(H,35,41)/b14-11+/t26-/m0/s1.
What are the key properties of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate has a molecular weight of 620.54 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-cyclohexylethyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).