N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine

C30H29ClN4O — CID 162654535

IUPACN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1nc2cc(C)cc(C)c2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C30H29ClN4O/c1-19-7-8-27-23(11-19)13-24(29(31)33-27)17-35(16-22-6-5-9-32-15-22)18-25-14-26-21(3)10-20(2)12-28(26)34-30(25)36-4/h5-15H,16-18H2,1-4H3
InChIKeyDISPLAGSHPKGCB-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.97
Rot. Bonds7

About N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 162654535) has the molecular formula C30H29ClN4O and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID162654535
Molecular FormulaC30H29ClN4O
Molecular Weight497.04 g/mol
Exact Mass496.20
IUPAC NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1nc2cc(C)cc(C)c2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C30H29ClN4O/c1-19-7-8-27-23(11-19)13-24(29(31)33-27)17-35(16-22-6-5-9-32-15-22)18-25-14-26-21(3)10-20(2)12-28(26)34-30(25)36-4/h5-15H,16-18H2,1-4H3
InChIKeyDISPLAGSHPKGCB-UHFFFAOYSA-N
XLogP6.97
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.97
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]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine (CID 162654535) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine is COc1nc2cc(C)cc(C)c2cc1CN(Cc1cccnc1)Cc1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is DISPLAGSHPKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O/c1-19-7-8-27-23(11-19)13-24(29(31)33-27)17-35(16-22-6-5-9-32-15-22)18-25-14-26-21(3)10-20(2)12-28(26)34-30(25)36-4/h5-15H,16-18H2,1-4H3.
What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine?
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 497.04 g/mol, XLogP of 6.97, 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]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 162654535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).