N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine

C28H28ClN3O — CID 25003431

IUPACN-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
SMILESCOc1ccc2nccc(NC(c3ccc(CN4CCCC4)cc3)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H28ClN3O/c1-33-24-11-12-26-25(18-24)27(13-14-30-26)31-28(22-5-4-6-23(29)17-22)21-9-7-20(8-10-21)19-32-15-2-3-16-32/h4-14,17-18,28H,2-3,15-16,19H2,1H3,(H,30,31)
InChIKeyHMDSKOMZQUURRP-UHFFFAOYSA-N
MW458.01 g/mol
LogP6.69
Rot. Bonds7

About N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine

N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine (PubChem CID 25003431) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
PubChem CID25003431
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC NameN-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
SMILESCOc1ccc2nccc(NC(c3ccc(CN4CCCC4)cc3)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H28ClN3O/c1-33-24-11-12-26-25(18-24)27(13-14-30-26)31-28(22-5-4-6-23(29)17-22)21-9-7-20(8-10-21)19-32-15-2-3-16-32/h4-14,17-18,28H,2-3,15-16,19H2,1H3,(H,30,31)
InChIKeyHMDSKOMZQUURRP-UHFFFAOYSA-N
XLogP6.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine (CID 25003431) is N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine is COc1ccc2nccc(NC(c3ccc(CN4CCCC4)cc3)c3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The InChIKey is HMDSKOMZQUURRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-33-24-11-12-26-25(18-24)27(13-14-30-26)31-28(22-5-4-6-23(29)17-22)21-9-7-20(8-10-21)19-32-15-2-3-16-32/h4-14,17-18,28H,2-3,15-16,19H2,1H3,(H,30,31).
What are the key properties of N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine has a molecular weight of 458.01 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine is sourced from PubChem (CID 25003431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).