[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine

C28H25N4O+ — CID 123330866

IUPAC[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3cc[nH+]c(OCCc4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O/c29-19-21-6-8-23(9-7-21)27-24(22-4-2-1-3-5-22)18-25-26(32-27)12-16-31-28(25)33-17-13-20-10-14-30-15-11-20/h1-12,14-16,18H,13,17,19,29H2/p+1
InChIKeyZRKHACHJJZIMNS-UHFFFAOYSA-O
MW433.54 g/mol
LogP4.86
Rot. Bonds7

About [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine

[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine (PubChem CID 123330866) has the molecular formula C28H25N4O+ and a molecular weight of 433.54 g/mol. Its IUPAC name is [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine
PubChem CID123330866
Molecular FormulaC28H25N4O+
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC Name[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3cc[nH+]c(OCCc4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O/c29-19-21-6-8-23(9-7-21)27-24(22-4-2-1-3-5-22)18-25-26(32-27)12-16-31-28(25)33-17-13-20-10-14-30-15-11-20/h1-12,14-16,18H,13,17,19,29H2/p+1
InChIKeyZRKHACHJJZIMNS-UHFFFAOYSA-O
XLogP4.86
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(aminomethyl)phenyl]-N-methyl-3-phenyl-N-(2-pyridin-4-ylethyl)-1,6-naphthyridin-6-ium-5-amine
CID 123565191
[4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride
CID 173038250
[4-[3-phenyl-5-(1H-pyrrol-3-yl)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine
CID 123342200
[4-(3,5-diphenyl-1,6-naphthyridin-2-yl)phenyl]methanamine;dihydrochloride
CID 173038029
[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride
CID 173038240
[4-(3-phenyl-5-pyrimidin-1-ium-5-yl-1,6-naphthyridin-2-yl)phenyl]methanamine
CID 123711082
4-[2-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]ethyl]aniline
CID 58524482
[4-(3-phenyl-5-propyl-1,6-naphthyridin-2-yl)phenyl]methanamine;hydrochloride
CID 173038267
[4-(3,5-diphenyl-1,6-naphthyridin-6-ium-2-yl)phenyl]methylazanium dichloride
CID 86659519
N'-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]ethane-1,2-diamine
CID 58524469
[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine
CID 58524544
3-[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]propan-1-amine
CID 123309912

Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine (CID 123330866) is [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine is NCc1ccc(-c2nc3cc[nH+]c(OCCc4ccncc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine?
The InChIKey is ZRKHACHJJZIMNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N4O/c29-19-21-6-8-23(9-7-21)27-24(22-4-2-1-3-5-22)18-25-26(32-27)12-16-31-28(25)33-17-13-20-10-14-30-15-11-20/h1-12,14-16,18H,13,17,19,29H2/p+1.
What are the key properties of [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine?
[4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine has a molecular weight of 433.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-phenyl-5-(2-pyridin-4-ylethoxy)-1,6-naphthyridin-6-ium-2-yl]phenyl]methanamine is sourced from PubChem (CID 123330866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).