4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine

C49H40ClN9O — CID 158040061

IUPAC4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Cl.Cc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C29H26N6O.C20H14ClN3/c1-20-27(33-21-17-22(19-30-18-21)35-13-15-36-16-14-35)24-8-6-7-23(25-9-2-4-11-31-25)29(24)34-28(20)26-10-3-5-12-32-26;1-13-18(21)15-8-6-7-14(16-9-2-4-11-22-16)20(15)24-19(13)17-10-3-5-12-23-17/h2-12,17-19H,13-16H2,1H3,(H,33,34);2-12H,1H3
InChIKeyFIFZABRDMFJSJN-UHFFFAOYSA-N
MW806.37 g/mol
LogP10.96
Rot. Bonds7

About 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine

4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine (PubChem CID 158040061) has the molecular formula C49H40ClN9O and a molecular weight of 806.37 g/mol. Its IUPAC name is 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine
PubChem CID158040061
Molecular FormulaC49H40ClN9O
Molecular Weight806.37 g/mol
Exact Mass805.30
IUPAC Name4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Cl.Cc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C29H26N6O.C20H14ClN3/c1-20-27(33-21-17-22(19-30-18-21)35-13-15-36-16-14-35)24-8-6-7-23(25-9-2-4-11-31-25)29(24)34-28(20)26-10-3-5-12-32-26;1-13-18(21)15-8-6-7-14(16-9-2-4-11-22-16)20(15)24-19(13)17-10-3-5-12-23-17/h2-12,17-19H,13-16H2,1H3,(H,33,34);2-12H,1H3
InChIKeyFIFZABRDMFJSJN-UHFFFAOYSA-N
XLogP10.96
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.37
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine?
The IUPAC name of 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine (CID 158040061) is 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine?
The canonical SMILES for 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Cl.Cc1c(-c2ccccn2)nc2c(-c3ccccn3)cccc2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine?
The InChIKey is FIFZABRDMFJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O.C20H14ClN3/c1-20-27(33-21-17-22(19-30-18-21)35-13-15-36-16-14-35)24-8-6-7-23(25-9-2-4-11-31-25)29(24)34-28(20)26-10-3-5-12-32-26;1-13-18(21)15-8-6-7-14(16-9-2-4-11-22-16)20(15)24-19(13)17-10-3-5-12-23-17/h2-12,17-19H,13-16H2,1H3,(H,33,34);2-12H,1H3.
What are the key properties of 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine?
4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine has a molecular weight of 806.37 g/mol, XLogP of 10.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2,8-dipyridin-2-ylquinoline;3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2,8-dipyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 158040061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).