N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide

C33H25N6O2+ — CID 91080572

IUPACN-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESCc1nn(-c2ccc(CNC(=O)c3ccc(-c4cccnc4)o3)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12
InChIInChI=1S/C33H24N6O2/c1-22-37-39(33-28-18-26(24-6-3-2-4-7-24)21-35-29(28)15-17-38(22)33)27-11-9-23(10-12-27)19-36-32(40)31-14-13-30(41-31)25-8-5-16-34-20-25/h2-18,20-21H,19H2,1H3/p+1
InChIKeyRGVRELHCZNQVQU-UHFFFAOYSA-O
MW537.60 g/mol
LogP5.72
Rot. Bonds6

About N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide

N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide (PubChem CID 91080572) has the molecular formula C33H25N6O2+ and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide
PubChem CID91080572
Molecular FormulaC33H25N6O2+
Molecular Weight537.60 g/mol
Exact Mass537.20
IUPAC NameN-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESCc1nn(-c2ccc(CNC(=O)c3ccc(-c4cccnc4)o3)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12
InChIInChI=1S/C33H24N6O2/c1-22-37-39(33-28-18-26(24-6-3-2-4-7-24)21-35-29(28)15-17-38(22)33)27-11-9-23(10-12-27)19-36-32(40)31-14-13-30(41-31)25-8-5-16-34-20-25/h2-18,20-21H,19H2,1H3/p+1
InChIKeyRGVRELHCZNQVQU-UHFFFAOYSA-O
XLogP5.72
TPSA89.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 15
CID 6539966
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CID 56596178
3-(4-fluorophenyl)-2,7-dimethyl-N-[(5-methyl-2-furyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026045
2,7-dimethyl-N-[(5-methylfuran-2-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026105
5-methyl-N-(2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-yl)furan-2-carboxamide
CID 44562753
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]furo[3,2-c]pyridine-2-carboxamide
CID 90683911
N-(1,6-naphthyridin-2-yl)-7-(1,3,5-trimethylpyrazol-4-yl)benzofuran-2-carboxamide
CID 162763829
N-(furan-2-ylmethyl)-3-methyl-1-phenyl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 2123150
5-(4-acetylphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)furan-2-carboxamide
CID 17505852
6-(furan-2-yl)-N-[3-(methylcarbamoyl)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 17517011
N-(2-(4-(4-(4-fluorophenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzofuran-2-carboxamide
CID 42099816
N-[4-[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]phenyl]furo[3,2-b]pyridine-2-carboxamide
CID 177374621

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide?
The IUPAC name of N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide (CID 91080572) is N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide.
What is the SMILES notation for N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide?
The canonical SMILES for N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide is Cc1nn(-c2ccc(CNC(=O)c3ccc(-c4cccnc4)o3)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12.
What is the InChIKey of N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide?
The InChIKey is RGVRELHCZNQVQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H24N6O2/c1-22-37-39(33-28-18-26(24-6-3-2-4-7-24)21-35-29(28)15-17-38(22)33)27-11-9-23(10-12-27)19-36-32(40)31-14-13-30(41-31)25-8-5-16-34-20-25/h2-18,20-21H,19H2,1H3/p+1.
What are the key properties of N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide?
N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide is sourced from PubChem (CID 91080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).