3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid

C22H27ClN4O7 — CID 175451394

IUPAC3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cc2ccc(C(=O)O)cc2OCCN)nnc1Cl)C(=O)O
InChIInChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(32)25-16(20(30)31)10-14-9-15(26-27-18(14)23)8-12-4-5-13(19(28)29)11-17(12)33-7-6-24/h4-5,9,11,16H,6-8,10,24H2,1-3H3,(H,25,32)(H,28,29)(H,30,31)
InChIKeyFHKIHACGECWSDC-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.28
Rot. Bonds10

About 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid

3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid (PubChem CID 175451394) has the molecular formula C22H27ClN4O7 and a molecular weight of 494.93 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid
PubChem CID175451394
Molecular FormulaC22H27ClN4O7
Molecular Weight494.93 g/mol
Exact Mass494.16
IUPAC Name3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cc2ccc(C(=O)O)cc2OCCN)nnc1Cl)C(=O)O
InChIInChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(32)25-16(20(30)31)10-14-9-15(26-27-18(14)23)8-12-4-5-13(19(28)29)11-17(12)33-7-6-24/h4-5,9,11,16H,6-8,10,24H2,1-3H3,(H,25,32)(H,28,29)(H,30,31)
InChIKeyFHKIHACGECWSDC-UHFFFAOYSA-N
XLogP2.28
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

Methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 87132940
3-[6-[2-(2-Aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133116
3-[6-[2-(2-Aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133117
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133273
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133274
Methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 155029070
3-Methoxy-4-[2-[(6-methoxypyridazine-3-carbonyl)amino]ethyl]benzoic acid
CID 121866208

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid (CID 175451394) is 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Cc2ccc(C(=O)O)cc2OCCN)nnc1Cl)C(=O)O.
What is the InChIKey of 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid?
The InChIKey is FHKIHACGECWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(32)25-16(20(30)31)10-14-9-15(26-27-18(14)23)8-12-4-5-13(19(28)29)11-17(12)33-7-6-24/h4-5,9,11,16H,6-8,10,24H2,1-3H3,(H,25,32)(H,28,29)(H,30,31).
What are the key properties of 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid?
3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid has a molecular weight of 494.93 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175451394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).