N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

C17H17N5O3 — CID 51087949

IUPACN-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCn1ccnc1
InChIInChI=1S/C17H17N5O3/c23-15(19-6-8-22-7-5-18-11-22)10-21-17(25)13-9-20-14-4-2-1-3-12(14)16(13)24/h1-5,7,9,11H,6,8,10H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyPWIBTFUZLVBNDB-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.27
Rot. Bonds6

About N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 51087949) has the molecular formula C17H17N5O3 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID51087949
Molecular FormulaC17H17N5O3
Molecular Weight339.35 g/mol
Exact Mass339.13
IUPAC NameN-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCn1ccnc1
InChIInChI=1S/C17H17N5O3/c23-15(19-6-8-22-7-5-18-11-22)10-21-17(25)13-9-20-14-4-2-1-3-12(14)16(13)24/h1-5,7,9,11H,6,8,10H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyPWIBTFUZLVBNDB-UHFFFAOYSA-N
XLogP0.27
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (CID 51087949) is N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCn1ccnc1.
What is the InChIKey of N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is PWIBTFUZLVBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-15(19-6-8-22-7-5-18-11-22)10-21-17(25)13-9-20-14-4-2-1-3-12(14)16(13)24/h1-5,7,9,11H,6,8,10H2,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 51087949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).