N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine

C27H24ClN3O2 — CID 162656010

IUPACN-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine
SMILESCOc1nc2ccccc2cc1CN(Cc1ccco1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C27H24ClN3O2/c1-18-9-10-25-20(12-18)14-21(26(28)29-25)15-31(17-23-7-5-11-33-23)16-22-13-19-6-3-4-8-24(19)30-27(22)32-2/h3-14H,15-17H2,1-2H3
InChIKeyUYMHDEYCLIBDOK-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.55
Rot. Bonds7

About N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine (PubChem CID 162656010) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine
PubChem CID162656010
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine
SMILESCOc1nc2ccccc2cc1CN(Cc1ccco1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C27H24ClN3O2/c1-18-9-10-25-20(12-18)14-21(26(28)29-25)15-31(17-23-7-5-11-33-23)16-22-13-19-6-3-4-8-24(19)30-27(22)32-2/h3-14H,15-17H2,1-2H3
InChIKeyUYMHDEYCLIBDOK-UHFFFAOYSA-N
XLogP6.55
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine?
The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine (CID 162656010) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine.
What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine?
The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine is COc1nc2ccccc2cc1CN(Cc1ccco1)Cc1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine?
The InChIKey is UYMHDEYCLIBDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-18-9-10-25-20(12-18)14-21(26(28)29-25)15-31(17-23-7-5-11-33-23)16-22-13-19-6-3-4-8-24(19)30-27(22)32-2/h3-14H,15-17H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine?
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine has a molecular weight of 457.96 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(furan-2-yl)-N-[(2-methoxyquinolin-3-yl)methyl]methanamine is sourced from PubChem (CID 162656010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).