3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid

C27H31FN4O4 — CID 150261862

IUPAC3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CCN(C)C3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C27H31FN4O4/c1-29-23-15-19(28)13-18-14-21(26(34)31-24(18)23)25(33)30-22-9-8-17(27(35)36)12-16(22)10-11-32(2)20-6-4-3-5-7-20/h8-9,12-15,20,29H,3-7,10-11H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyGBSKKNCREYTUAH-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.47
Rot. Bonds8

About 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid

3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (PubChem CID 150261862) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
PubChem CID150261862
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CCN(C)C3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C27H31FN4O4/c1-29-23-15-19(28)13-18-14-21(26(34)31-24(18)23)25(33)30-22-9-8-17(27(35)36)12-16(22)10-11-32(2)20-6-4-3-5-7-20/h8-9,12-15,20,29H,3-7,10-11H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyGBSKKNCREYTUAH-UHFFFAOYSA-N
XLogP4.47
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (CID 150261862) is 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CCN(C)C3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The InChIKey is GBSKKNCREYTUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-29-23-15-19(28)13-18-14-21(26(34)31-24(18)23)25(33)30-22-9-8-17(27(35)36)12-16(22)10-11-32(2)20-6-4-3-5-7-20/h8-9,12-15,20,29H,3-7,10-11H2,1-2H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid has a molecular weight of 494.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 150261862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).