ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate

C20H30ClN3O7 — CID 162727619

IUPACethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H30ClN3O7/c1-9-29-14(25)11-23-16(26)15(13(21)10-22-23)12(2)24(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeyRTBDJKZSEWKXKP-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate

ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 162727619) has the molecular formula C20H30ClN3O7 and a molecular weight of 459.93 g/mol. Its IUPAC name is ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID162727619
Molecular FormulaC20H30ClN3O7
Molecular Weight459.93 g/mol
Exact Mass459.18
IUPAC Nameethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H30ClN3O7/c1-9-29-14(25)11-23-16(26)15(13(21)10-22-23)12(2)24(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeyRTBDJKZSEWKXKP-UHFFFAOYSA-N
XLogP3.69
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate (CID 162727619) is ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is RTBDJKZSEWKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O7/c1-9-29-14(25)11-23-16(26)15(13(21)10-22-23)12(2)24(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3.
What are the key properties of ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate?
ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 459.93 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).