4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

C24H22ClN5O3 — CID 118955701

IUPAC4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OCc4cc(C)n(C)n4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H22ClN5O3/c1-14-6-19(29-30(14)2)13-33-23-10-21-16(8-20(23)25)7-17(24(31)28-21)12-27-18-5-4-15(11-26)22(9-18)32-3/h4-10,27H,12-13H2,1-3H3,(H,28,31)
InChIKeyXHFLRLFPWAYZQN-UHFFFAOYSA-N
MW463.93 g/mol
LogP4.29
Rot. Bonds7

About 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 118955701) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID118955701
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OCc4cc(C)n(C)n4)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H22ClN5O3/c1-14-6-19(29-30(14)2)13-33-23-10-21-16(8-20(23)25)7-17(24(31)28-21)12-27-18-5-4-15(11-26)22(9-18)32-3/h4-10,27H,12-13H2,1-3H3,(H,28,31)
InChIKeyXHFLRLFPWAYZQN-UHFFFAOYSA-N
XLogP4.29
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 118955701) is 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(Cl)c(OCc4cc(C)n(C)n4)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is XHFLRLFPWAYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-14-6-19(29-30(14)2)13-33-23-10-21-16(8-20(23)25)7-17(24(31)28-21)12-27-18-5-4-15(11-26)22(9-18)32-3/h4-10,27H,12-13H2,1-3H3,(H,28,31).
What are the key properties of 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 463.93 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).