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

C23H25ClN4O3 — CID 135378114

IUPAC4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3ccc(OCCCN(C)C)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C23H25ClN4O3/c1-28(2)9-4-10-31-19-8-6-15-11-17(23(29)27-22(15)21(19)24)14-26-18-7-5-16(13-25)20(12-18)30-3/h5-8,11-12,26H,4,9-10,14H2,1-3H3,(H,27,29)
InChIKeyBYWFCAJDGWJKQP-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.00
Rot. Bonds9

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

4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (PubChem CID 135378114) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
PubChem CID135378114
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3ccc(OCCCN(C)C)c(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C23H25ClN4O3/c1-28(2)9-4-10-31-19-8-6-15-11-17(23(29)27-22(15)21(19)24)14-26-18-7-5-16(13-25)20(12-18)30-3/h5-8,11-12,26H,4,9-10,14H2,1-3H3,(H,27,29)
InChIKeyBYWFCAJDGWJKQP-UHFFFAOYSA-N
XLogP4.00
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile (CID 135378114) is 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3ccc(OCCCN(C)C)c(Cl)c3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
The InChIKey is BYWFCAJDGWJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-28(2)9-4-10-31-19-8-6-15-11-17(23(29)27-22(15)21(19)24)14-26-18-7-5-16(13-25)20(12-18)30-3/h5-8,11-12,26H,4,9-10,14H2,1-3H3,(H,27,29).
What are the key properties of 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile?
4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile has a molecular weight of 440.93 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 135378114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).