4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid

C28H26N6O4 — CID 137393967

IUPAC4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid
SMILESC[C@H](Nc1c(-c2nc3ccc(N4CCOC(C(=O)O)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ccccn1
InChIInChI=1S/C28H26N6O4/c1-16(19-7-4-5-11-29-19)30-25-18-6-2-3-8-20(18)33-27(35)24(25)26-31-21-10-9-17(14-22(21)32-26)34-12-13-38-23(15-34)28(36)37/h2-11,14,16,23H,12-13,15H2,1H3,(H,31,32)(H,36,37)(H2,30,33,35)/t16-,23?/m0/s1
InChIKeyZZTHACBTFFTSFA-GZWBLTSWSA-N
MW510.55 g/mol
LogP3.93
Rot. Bonds6

About 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid

4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid (PubChem CID 137393967) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid
PubChem CID137393967
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid
SMILESC[C@H](Nc1c(-c2nc3ccc(N4CCOC(C(=O)O)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ccccn1
InChIInChI=1S/C28H26N6O4/c1-16(19-7-4-5-11-29-19)30-25-18-6-2-3-8-20(18)33-27(35)24(25)26-31-21-10-9-17(14-22(21)32-26)34-12-13-38-23(15-34)28(36)37/h2-11,14,16,23H,12-13,15H2,1H3,(H,31,32)(H,36,37)(H2,30,33,35)/t16-,23?/m0/s1
InChIKeyZZTHACBTFFTSFA-GZWBLTSWSA-N
XLogP3.93
TPSA136.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394563
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrazin-2-ylethylamino)-1H-quinolin-2-one
CID 137393959
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565
3-(6-fluoro-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrimidin-2-ylethylamino)-1H-quinolin-2-one
CID 137394346
ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate
CID 137394248
3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394434
8-fluoro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1,2-dihydroquinolin-2-ol
CID 137394555
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138663002
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1R)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154698490
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662183
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
CID 135520151

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid (CID 137393967) is 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid is C[C@H](Nc1c(-c2nc3ccc(N4CCOC(C(=O)O)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ccccn1.
What is the InChIKey of 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid?
The InChIKey is ZZTHACBTFFTSFA-GZWBLTSWSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-16(19-7-4-5-11-29-19)30-25-18-6-2-3-8-20(18)33-27(35)24(25)26-31-21-10-9-17(14-22(21)32-26)34-12-13-38-23(15-34)28(36)37/h2-11,14,16,23H,12-13,15H2,1H3,(H,31,32)(H,36,37)(H2,30,33,35)/t16-,23?/m0/s1.
What are the key properties of 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid?
4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid is sourced from PubChem (CID 137393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).