4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile

C22H22ClN3O3 — CID 135378345

IUPAC4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@@H](C)c2cc3ccc(OC(C)C)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H22ClN3O3/c1-12(2)29-18-8-6-14-9-17(22(27)26-21(14)20(18)23)13(3)25-16-7-5-15(11-24)19(10-16)28-4/h5-10,12-13,25H,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyDEFOWVTWKHKLHI-ZDUSSCGKSA-N
MW411.89 g/mol
LogP5.02
Rot. Bonds6

About 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile

4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile (PubChem CID 135378345) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile
PubChem CID135378345
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@@H](C)c2cc3ccc(OC(C)C)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C22H22ClN3O3/c1-12(2)29-18-8-6-14-9-17(22(27)26-21(14)20(18)23)13(3)25-16-7-5-15(11-24)19(10-16)28-4/h5-10,12-13,25H,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyDEFOWVTWKHKLHI-ZDUSSCGKSA-N
XLogP5.02
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
CID 146221867
4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 135378114
4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 135378353
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126
4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 135378340
2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
CID 146221929
6-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-2-methylpyridine-3-carbonitrile
CID 118955978
N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide
CID 118955578
2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
CID 115658366
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
CID 118953970
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile (CID 135378345) is 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile is COc1cc(N[C@@H](C)c2cc3ccc(OC(C)C)c(Cl)c3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile?
The InChIKey is DEFOWVTWKHKLHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-12(2)29-18-8-6-14-9-17(22(27)26-21(14)20(18)23)13(3)25-16-7-5-15(11-24)19(10-16)28-4/h5-10,12-13,25H,1-4H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile?
4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile has a molecular weight of 411.89 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 135378345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).