[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride

C34H31Cl2N5 — CID 87232426

IUPAC[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C1(c2ccc(-c3nc4cnc(-c5c[nH][n+](Cc6ccccc6)c5)cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H29N5.2ClH/c35-34(16-7-17-34)29-14-12-26(13-15-29)33-30(25-10-5-2-6-11-25)18-27-19-31(36-21-32(27)38-33)28-20-37-39(23-28)22-24-8-3-1-4-9-24;;/h1-6,8-15,18-21,23H,7,16-17,22,35H2;2*1H
InChIKeyMWYVJJGJXDVLMA-UHFFFAOYSA-N
MW580.56 g/mol
LogP-0.08
Rot. Bonds6

About [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride

[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride (PubChem CID 87232426) has the molecular formula C34H31Cl2N5 and a molecular weight of 580.56 g/mol. Its IUPAC name is [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride.

Molecular Properties

Compound Name[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride
PubChem CID87232426
Molecular FormulaC34H31Cl2N5
Molecular Weight580.56 g/mol
Exact Mass579.20
IUPAC Name[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C1(c2ccc(-c3nc4cnc(-c5c[nH][n+](Cc6ccccc6)c5)cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H29N5.2ClH/c35-34(16-7-17-34)29-14-12-26(13-15-29)33-30(25-10-5-2-6-11-25)18-27-19-31(36-21-32(27)38-33)28-20-37-39(23-28)22-24-8-3-1-4-9-24;;/h1-6,8-15,18-21,23H,7,16-17,22,35H2;2*1H
InChIKeyMWYVJJGJXDVLMA-UHFFFAOYSA-N
XLogP-0.08
TPSA73.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.56
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclopropyl]azanium chloride
CID 86659516
[1-[4-(8-cyano-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]azanium
CID 58524454
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
2-[4-(1-benzylcyclopropyl)phenyl]-5-chloro-3-phenyl-1,6-naphthyridine
CID 87561536
N-[1-[4-(1-oxo-8-phenyl-2H-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl)phenyl]cyclobutyl]pyridine-2-sulfonamide
CID 67094159
1-[4-[5-(difluoromethyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine
CID 58524849
3,3-dimethyl-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutan-1-amine
CID 163851685
1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclopropan-1-amine
CID 58524603
[4-[5-[2-[4-(azaniumylmethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524189
[1-[4-(1-oxo-8-phenyl-2H-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl)phenyl]cyclobutyl]carbamic acid
CID 67094107
8-methyl-2,3-diphenyl-1,5-naphthyridine
CID 15307837
1-[4-[6-(1-amino-3-iminopropan-2-yl)-3-phenyl-1,5-naphthyridin-2-yl]phenyl]cyclobutan-1-amine
CID 89044335

Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride?
The IUPAC name of [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride (CID 87232426) is [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride.
What is the SMILES notation for [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride?
The canonical SMILES for [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride is [Cl-].[Cl-].[NH3+]C1(c2ccc(-c3nc4cnc(-c5c[nH][n+](Cc6ccccc6)c5)cc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride?
The InChIKey is MWYVJJGJXDVLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5.2ClH/c35-34(16-7-17-34)29-14-12-26(13-15-29)33-30(25-10-5-2-6-11-25)18-27-19-31(36-21-32(27)38-33)28-20-37-39(23-28)22-24-8-3-1-4-9-24;;/h1-6,8-15,18-21,23H,7,16-17,22,35H2;2*1H.
What are the key properties of [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride?
[1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride has a molecular weight of 580.56 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(2-benzyl-1H-pyrazol-2-ium-4-yl)-3-phenyl-1,7-naphthyridin-2-yl]phenyl]cyclobutyl]azanium dichloride is sourced from PubChem (CID 87232426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).