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

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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).