N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine

C25H30N2O5 — CID 42472046

IUPACN-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine
SMILESCOc1cc2cc(CNC[C@@H]3COCCO3)c(OCc3ccc(C)cc3)nc2cc1OC
InChIInChI=1S/C25H30N2O5/c1-17-4-6-18(7-5-17)15-32-25-20(13-26-14-21-16-30-8-9-31-21)10-19-11-23(28-2)24(29-3)12-22(19)27-25/h4-7,10-12,21,26H,8-9,13-16H2,1-3H3/t21-/m1/s1
InChIKeyVGKXGYYCOYKGCQ-OAQYLSRUSA-N
MW438.52 g/mol
LogP3.64
Rot. Bonds9

About N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine

N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine (PubChem CID 42472046) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine
PubChem CID42472046
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine
SMILESCOc1cc2cc(CNC[C@@H]3COCCO3)c(OCc3ccc(C)cc3)nc2cc1OC
InChIInChI=1S/C25H30N2O5/c1-17-4-6-18(7-5-17)15-32-25-20(13-26-14-21-16-30-8-9-31-21)10-19-11-23(28-2)24(29-3)12-22(19)27-25/h4-7,10-12,21,26H,8-9,13-16H2,1-3H3/t21-/m1/s1
InChIKeyVGKXGYYCOYKGCQ-OAQYLSRUSA-N
XLogP3.64
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine?
The IUPAC name of N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine (CID 42472046) is N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine.
What is the SMILES notation for N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine?
The canonical SMILES for N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine is COc1cc2cc(CNC[C@@H]3COCCO3)c(OCc3ccc(C)cc3)nc2cc1OC.
What is the InChIKey of N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine?
The InChIKey is VGKXGYYCOYKGCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17-4-6-18(7-5-17)15-32-25-20(13-26-14-21-16-30-8-9-31-21)10-19-11-23(28-2)24(29-3)12-22(19)27-25/h4-7,10-12,21,26H,8-9,13-16H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine?
N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine has a molecular weight of 438.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine is sourced from PubChem (CID 42472046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).