7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine

C27H24Cl3N3O — CID 25004138

IUPAC7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine
SMILESClc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCOCC3)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl3N3O/c28-21-3-1-2-18(14-21)27(32-25-8-9-31-26-16-22(29)6-7-23(25)26)19-4-5-20(24(30)15-19)17-33-10-12-34-13-11-33/h1-9,14-16,27H,10-13,17H2,(H,31,32)
InChIKeyDCINFVNJKNZNQQ-UHFFFAOYSA-N
MW512.87 g/mol
LogP7.23
Rot. Bonds6

About 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine

7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine (PubChem CID 25004138) has the molecular formula C27H24Cl3N3O and a molecular weight of 512.87 g/mol. Its IUPAC name is 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine
PubChem CID25004138
Molecular FormulaC27H24Cl3N3O
Molecular Weight512.87 g/mol
Exact Mass511.10
IUPAC Name7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine
SMILESClc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCOCC3)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl3N3O/c28-21-3-1-2-18(14-21)27(32-25-8-9-31-26-16-22(29)6-7-23(25)26)19-4-5-20(24(30)15-19)17-33-10-12-34-13-11-33/h1-9,14-16,27H,10-13,17H2,(H,31,32)
InChIKeyDCINFVNJKNZNQQ-UHFFFAOYSA-N
XLogP7.23
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine (CID 25004138) is 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine is Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCOCC3)c(Cl)c2)c1.
What is the InChIKey of 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine?
The InChIKey is DCINFVNJKNZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O/c28-21-3-1-2-18(14-21)27(32-25-8-9-31-26-16-22(29)6-7-23(25)26)19-4-5-20(24(30)15-19)17-33-10-12-34-13-11-33/h1-9,14-16,27H,10-13,17H2,(H,31,32).
What are the key properties of 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine?
7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine has a molecular weight of 512.87 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-(3-chlorophenyl)methyl]quinolin-4-amine is sourced from PubChem (CID 25004138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).