methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate

C26H22Cl2N8O5 — CID 123715157

IUPACmethyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)nnc1Cl
InChIInChI=1S/C26H22Cl2N8O5/c1-40-24(38)13-21(31-23(37)10-5-16-11-17(27)6-9-22(16)36-14-29-34-35-36)19-12-20(32-33-25(19)28)15-3-7-18(8-4-15)30-26(39)41-2/h3-12,14,21H,13H2,1-2H3,(H,30,39)(H,31,37)
InChIKeySZRBEPLJFQKWIV-UHFFFAOYSA-N
MW597.42 g/mol
LogP4.04
Rot. Bonds9

About methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate

methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate (PubChem CID 123715157) has the molecular formula C26H22Cl2N8O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate
PubChem CID123715157
Molecular FormulaC26H22Cl2N8O5
Molecular Weight597.42 g/mol
Exact Mass596.11
IUPAC Namemethyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)nnc1Cl
InChIInChI=1S/C26H22Cl2N8O5/c1-40-24(38)13-21(31-23(37)10-5-16-11-17(27)6-9-22(16)36-14-29-34-35-36)19-12-20(32-33-25(19)28)15-3-7-18(8-4-15)30-26(39)41-2/h3-12,14,21H,13H2,1-2H3,(H,30,39)(H,31,37)
InChIKeySZRBEPLJFQKWIV-UHFFFAOYSA-N
XLogP4.04
TPSA163.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?
The IUPAC name of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate (CID 123715157) is methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate is COC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)nnc1Cl.
What is the InChIKey of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?
The InChIKey is SZRBEPLJFQKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N8O5/c1-40-24(38)13-21(31-23(37)10-5-16-11-17(27)6-9-22(16)36-14-29-34-35-36)19-12-20(32-33-25(19)28)15-3-7-18(8-4-15)30-26(39)41-2/h3-12,14,21H,13H2,1-2H3,(H,30,39)(H,31,37).
What are the key properties of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?
methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate has a molecular weight of 597.42 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 123715157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).