ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate

C22H25N3O4 — CID 137472977

IUPACethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25N3O4/c1-2-28-21(26)19(13-16-8-5-11-23-25-16)29-22(27)24-20-17-9-3-6-14(17)12-15-7-4-10-18(15)20/h5,8,11-12,19H,2-4,6-7,9-10,13H2,1H3,(H,24,27)
InChIKeyRLAUOHGZNWHYPC-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate (PubChem CID 137472977) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
PubChem CID137472977
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25N3O4/c1-2-28-21(26)19(13-16-8-5-11-23-25-16)29-22(27)24-20-17-9-3-6-14(17)12-15-7-4-10-18(15)20/h5,8,11-12,19H,2-4,6-7,9-10,13H2,1H3,(H,24,27)
InChIKeyRLAUOHGZNWHYPC-UHFFFAOYSA-N
XLogP3.18
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
CID 170188192
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
CID 150754243
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate
CID 159762395
ethyl 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridinyl]propanoate
CID 175028868
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
CID 175979842
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
CID 159208158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate (CID 137472977) is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate is CCOC(=O)C(Cc1cccnn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate?
The InChIKey is RLAUOHGZNWHYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-28-21(26)19(13-16-8-5-11-23-25-16)29-22(27)24-20-17-9-3-6-14(17)12-15-7-4-10-18(15)20/h5,8,11-12,19H,2-4,6-7,9-10,13H2,1H3,(H,24,27).
What are the key properties of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate?
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate has a molecular weight of 395.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate is sourced from PubChem (CID 137472977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).