ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate

C14H17N3O4 — CID 65313889

IUPACethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NC(CO)CO
InChIInChI=1S/C14H17N3O4/c1-2-21-14(20)13-12(15-9(7-18)8-19)10-5-3-4-6-11(10)16-17-13/h3-6,9,18-19H,2,7-8H2,1H3,(H,15,16)
InChIKeyANWXTYIYQPNUOW-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.57
Rot. Bonds6

About ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate

ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate (PubChem CID 65313889) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
PubChem CID65313889
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NC(CO)CO
InChIInChI=1S/C14H17N3O4/c1-2-21-14(20)13-12(15-9(7-18)8-19)10-5-3-4-6-11(10)16-17-13/h3-6,9,18-19H,2,7-8H2,1H3,(H,15,16)
InChIKeyANWXTYIYQPNUOW-UHFFFAOYSA-N
XLogP0.57
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
CID 64624176
ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
CID 64624179
ethyl 4-(cyclobutylamino)cinnoline-3-carboxylate
CID 64624194
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
CID 64625155
ethyl 4-(cyclobutylmethylamino)cinnoline-3-carboxylate
CID 64624185
ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
CID 104552290
ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
CID 133406275
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
CID 64642064
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 83176269
ethyl 4-[methyl(2-methylprop-2-enyl)amino]cinnoline-3-carboxylate
CID 115967641
ethyl cyclohepta[f]indazole-3-carboxylate
CID 150801024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate (CID 65313889) is ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1NC(CO)CO.
What is the InChIKey of ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate?
The InChIKey is ANWXTYIYQPNUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-21-14(20)13-12(15-9(7-18)8-19)10-5-3-4-6-11(10)16-17-13/h3-6,9,18-19H,2,7-8H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate?
ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate is sourced from PubChem (CID 65313889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).