4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

C24H25ClN4O3 — CID 118955618

IUPAC4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OC[C@@H]4CCCN4C)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-29-7-3-4-19(29)14-32-23-11-21-16(9-20(23)25)8-17(24(30)28-21)13-27-18-6-5-15(12-26)22(10-18)31-2/h5-6,8-11,19,27H,3-4,7,13-14H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyAUSQEMWCDVUKEF-IBGZPJMESA-N
MW452.94 g/mol
LogP4.15
Rot. Bonds7

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

4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 118955618) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID118955618
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)c(OC[C@@H]4CCCN4C)cc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-29-7-3-4-19(29)14-32-23-11-21-16(9-20(23)25)8-17(24(30)28-21)13-27-18-6-5-15(12-26)22(10-18)31-2/h5-6,8-11,19,27H,3-4,7,13-14H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyAUSQEMWCDVUKEF-IBGZPJMESA-N
XLogP4.15
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 118955618) is 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(Cl)c(OC[C@@H]4CCCN4C)cc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is AUSQEMWCDVUKEF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-29-7-3-4-19(29)14-32-23-11-21-16(9-20(23)25)8-17(24(30)28-21)13-27-18-6-5-15(12-26)22(10-18)31-2/h5-6,8-11,19,27H,3-4,7,13-14H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 452.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).