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

C28H26Cl2N8O4 — CID 58116633

IUPACmethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)N(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C28H26Cl2N8O4/c1-37(2)26(40)15-23(32-25(39)11-8-19-13-20(29)9-10-24(19)38-16-31-35-36-38)21-14-22(33-34-28(21)30)18-6-4-17(5-7-18)12-27(41)42-3/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,32,39)/b11-8+
InChIKeyRLGFDLNCFHMKTE-DHZHZOJOSA-N
MW609.47 g/mol
LogP3.49
Rot. Bonds10

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

methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate (PubChem CID 58116633) has the molecular formula C28H26Cl2N8O4 and a molecular weight of 609.47 g/mol. Its IUPAC name is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
PubChem CID58116633
Molecular FormulaC28H26Cl2N8O4
Molecular Weight609.47 g/mol
Exact Mass608.15
IUPAC Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)N(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C28H26Cl2N8O4/c1-37(2)26(40)15-23(32-25(39)11-8-19-13-20(29)9-10-24(19)38-16-31-35-36-38)21-14-22(33-34-28(21)30)18-6-4-17(5-7-18)12-27(41)42-3/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,32,39)/b11-8+
InChIKeyRLGFDLNCFHMKTE-DHZHZOJOSA-N
XLogP3.49
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate (CID 58116633) is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc(C(CC(=O)N(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.
What is the InChIKey of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The InChIKey is RLGFDLNCFHMKTE-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H26Cl2N8O4/c1-37(2)26(40)15-23(32-25(39)11-8-19-13-20(29)9-10-24(19)38-16-31-35-36-38)21-14-22(33-34-28(21)30)18-6-4-17(5-7-18)12-27(41)42-3/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,32,39)/b11-8+.
What are the key properties of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate has a molecular weight of 609.47 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(dimethylamino)-3-oxopropyl]pyridazin-3-yl]phenyl]acetate is sourced from PubChem (CID 58116633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).