4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

C25H27ClN4O3 — CID 135378353

IUPAC4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3ccc(OCCCN4CCCC4)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H27ClN4O3/c1-32-22-14-20(7-5-18(22)15-27)28-16-19-13-17-6-8-21(23(26)24(17)29-25(19)31)33-12-4-11-30-9-2-3-10-30/h5-8,13-14,28H,2-4,9-12,16H2,1H3,(H,29,31)
InChIKeySOTGHRGZUPWIQD-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.54
Rot. Bonds9

About 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile

4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 135378353) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID135378353
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3ccc(OCCCN4CCCC4)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C25H27ClN4O3/c1-32-22-14-20(7-5-18(22)15-27)28-16-19-13-17-6-8-21(23(26)24(17)29-25(19)31)33-12-4-11-30-9-2-3-10-30/h5-8,13-14,28H,2-4,9-12,16H2,1H3,(H,29,31)
InChIKeySOTGHRGZUPWIQD-UHFFFAOYSA-N
XLogP4.54
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 135378353) is 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3ccc(OCCCN4CCCC4)c(Cl)c3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is SOTGHRGZUPWIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-32-22-14-20(7-5-18(22)15-27)28-16-19-13-17-6-8-21(23(26)24(17)29-25(19)31)33-12-4-11-30-9-2-3-10-30/h5-8,13-14,28H,2-4,9-12,16H2,1H3,(H,29,31).
What are the key properties of 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 466.97 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 135378353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).