4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile

C25H27ClN4O5 — CID 118955676

IUPAC4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(N(C)c2cc3cc(Cl)c(OCC(O)CN4CCOCC4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H27ClN4O5/c1-29(18-4-3-16(13-27)23(11-18)33-2)22-10-17-9-20(26)24(12-21(17)28-25(22)32)35-15-19(31)14-30-5-7-34-8-6-30/h3-4,9-12,19,31H,5-8,14-15H2,1-2H3,(H,28,32)
InChIKeyAQDFBAWPVJVNMR-UHFFFAOYSA-N
MW498.97 g/mol
LogP2.90
Rot. Bonds8

About 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile

4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile (PubChem CID 118955676) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile
PubChem CID118955676
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(N(C)c2cc3cc(Cl)c(OCC(O)CN4CCOCC4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H27ClN4O5/c1-29(18-4-3-16(13-27)23(11-18)33-2)22-10-17-9-20(26)24(12-21(17)28-25(22)32)35-15-19(31)14-30-5-7-34-8-6-30/h3-4,9-12,19,31H,5-8,14-15H2,1-2H3,(H,28,32)
InChIKeyAQDFBAWPVJVNMR-UHFFFAOYSA-N
XLogP2.90
TPSA111.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile with MolForge

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Related Compounds

4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955618
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955701
3-(2-hydroxy-3-morpholin-4-ylpropoxy)-2,6-dimethyl-1H-pyridin-4-one
CID 139633094
1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45230545
3-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668240
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
(2R)-1-[2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 26405119

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile (CID 118955676) is 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile is COc1cc(N(C)c2cc3cc(Cl)c(OCC(O)CN4CCOCC4)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile?
The InChIKey is AQDFBAWPVJVNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-29(18-4-3-16(13-27)23(11-18)33-2)22-10-17-9-20(26)24(12-21(17)28-25(22)32)35-15-19(31)14-30-5-7-34-8-6-30/h3-4,9-12,19,31H,5-8,14-15H2,1-2H3,(H,28,32).
What are the key properties of 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile has a molecular weight of 498.97 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-oxo-1H-quinolin-3-yl]-methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).