3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide

C54H49N14OS2+ — CID 137141276

IUPAC3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
SMILESC=C(C=C(C(C)=CC)c1cnc2[nH]nc(-c3nc4c(-c5sc(C)cc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccc(C)s9)cncc8[nH]7)n[nH]c65)cncc4[nH]3)c2c1)CC
InChIInChI=1S/C54H48N14OS2/c1-9-28(5)14-36(29(6)10-2)33-17-37-48(64-66-51(37)58-20-33)52-61-42-25-57-23-40(47(42)63-52)50-43(15-31(8)71-50)68-26-34(32-16-35(21-55-19-32)59-45(69)13-27(3)4)18-38-49(65-67-54(38)68)53-60-41-24-56-22-39(46(41)62-53)44-12-11-30(7)70-44/h10-12,14-27H,5,9,13H2,1-4,6-8H3,(H4,56,57,58,59,60,61,62,63,64,65,66,69)/p+1
InChIKeyJTROKMOHYGHLJQ-UHFFFAOYSA-O
MW974.22 g/mol
LogP12.42
Rot. Bonds13

About 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (PubChem CID 137141276) has the molecular formula C54H49N14OS2+ and a molecular weight of 974.22 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
PubChem CID137141276
Molecular FormulaC54H49N14OS2+
Molecular Weight974.22 g/mol
Exact Mass973.36
IUPAC Name3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
SMILESC=C(C=C(C(C)=CC)c1cnc2[nH]nc(-c3nc4c(-c5sc(C)cc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccc(C)s9)cncc8[nH]7)n[nH]c65)cncc4[nH]3)c2c1)CC
InChIInChI=1S/C54H48N14OS2/c1-9-28(5)14-36(29(6)10-2)33-17-37-48(64-66-51(37)58-20-33)52-61-42-25-57-23-40(47(42)63-52)50-43(15-31(8)71-50)68-26-34(32-16-35(21-55-19-32)59-45(69)13-27(3)4)18-38-49(65-67-54(38)68)53-60-41-24-56-22-39(46(41)62-53)44-12-11-30(7)70-44/h10-12,14-27H,5,9,13H2,1-4,6-8H3,(H4,56,57,58,59,60,61,62,63,64,65,66,69)/p+1
InChIKeyJTROKMOHYGHLJQ-UHFFFAOYSA-O
XLogP12.42
TPSA199.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.22
LogP ≤ 512.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide 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

N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
3-methyl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136643054
2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312556
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136213912
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136214368
N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 137014654
N-[5-[3-[7-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137042383
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137055145
N-[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137055219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (CID 137141276) is 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is C=C(C=C(C(C)=CC)c1cnc2[nH]nc(-c3nc4c(-c5sc(C)cc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccc(C)s9)cncc8[nH]7)n[nH]c65)cncc4[nH]3)c2c1)CC.
What is the InChIKey of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?
The InChIKey is JTROKMOHYGHLJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H48N14OS2/c1-9-28(5)14-36(29(6)10-2)33-17-37-48(64-66-51(37)58-20-33)52-61-42-25-57-23-40(47(42)63-52)50-43(15-31(8)71-50)68-26-34(32-16-35(21-55-19-32)59-45(69)13-27(3)4)18-38-49(65-67-54(38)68)53-60-41-24-56-22-39(46(41)62-53)44-12-11-30(7)70-44/h10-12,14-27H,5,9,13H2,1-4,6-8H3,(H4,56,57,58,59,60,61,62,63,64,65,66,69)/p+1.
What are the key properties of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide has a molecular weight of 974.22 g/mol, XLogP of 12.42, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).