dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate

C21H19N3O5 — CID 176819891

IUPACdimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc(C3CC3)cc2n(-c2ccc(N)nc2)c1=O
InChIInChI=1S/C21H19N3O5/c1-28-20(26)17-14-7-5-12(11-3-4-11)9-15(14)24(13-6-8-16(22)23-10-13)19(25)18(17)21(27)29-2/h5-11H,3-4H2,1-2H3,(H2,22,23)
InChIKeyDJZGUSVWAUFYTB-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.42
Rot. Bonds4

About dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate

dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate (PubChem CID 176819891) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate
PubChem CID176819891
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Namedimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc(C3CC3)cc2n(-c2ccc(N)nc2)c1=O
InChIInChI=1S/C21H19N3O5/c1-28-20(26)17-14-7-5-12(11-3-4-11)9-15(14)24(13-6-8-16(22)23-10-13)19(25)18(17)21(27)29-2/h5-11H,3-4H2,1-2H3,(H2,22,23)
InChIKeyDJZGUSVWAUFYTB-UHFFFAOYSA-N
XLogP2.42
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate (CID 176819891) is dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc(C3CC3)cc2n(-c2ccc(N)nc2)c1=O.
What is the InChIKey of dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate?
The InChIKey is DJZGUSVWAUFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-28-20(26)17-14-7-5-12(11-3-4-11)9-15(14)24(13-6-8-16(22)23-10-13)19(25)18(17)21(27)29-2/h5-11H,3-4H2,1-2H3,(H2,22,23).
What are the key properties of dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate?
dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(6-amino-3-pyridinyl)-7-cyclopropyl-2-oxoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 176819891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).