5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide

C33H38N7O+ — CID 66692856

IUPAC5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide
SMILESCc1nn(-c2cnc(C(N)=O)c(N[N+]3(C)C(C)(C)CCCC3(C)C)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C33H37N7O/c1-21-29-25(23-17-22-11-7-8-13-26(22)35-19-23)12-9-14-28(29)39(37-21)24-18-27(30(31(34)41)36-20-24)38-40(6)32(2,3)15-10-16-33(40,4)5/h7-9,11-14,17-20H,10,15-16H2,1-6H3,(H2-,34,38,41)/p+1
InChIKeyTWFDGWBHKXEOPF-UHFFFAOYSA-O
MW548.72 g/mol
LogP6.56
Rot. Bonds5

About 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide

5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide (PubChem CID 66692856) has the molecular formula C33H38N7O+ and a molecular weight of 548.72 g/mol. Its IUPAC name is 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide
PubChem CID66692856
Molecular FormulaC33H38N7O+
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide
SMILESCc1nn(-c2cnc(C(N)=O)c(N[N+]3(C)C(C)(C)CCCC3(C)C)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C33H37N7O/c1-21-29-25(23-17-22-11-7-8-13-26(22)35-19-23)12-9-14-28(29)39(37-21)24-18-27(30(31(34)41)36-20-24)38-40(6)32(2,3)15-10-16-33(40,4)5/h7-9,11-14,17-20H,10,15-16H2,1-6H3,(H2-,34,38,41)/p+1
InChIKeyTWFDGWBHKXEOPF-UHFFFAOYSA-O
XLogP6.56
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide (CID 66692856) is 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide is Cc1nn(-c2cnc(C(N)=O)c(N[N+]3(C)C(C)(C)CCCC3(C)C)c2)c2cccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide?
The InChIKey is TWFDGWBHKXEOPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N7O/c1-21-29-25(23-17-22-11-7-8-13-26(22)35-19-23)12-9-14-28(29)39(37-21)24-18-27(30(31(34)41)36-20-24)38-40(6)32(2,3)15-10-16-33(40,4)5/h7-9,11-14,17-20H,10,15-16H2,1-6H3,(H2-,34,38,41)/p+1.
What are the key properties of 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide?
5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide has a molecular weight of 548.72 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-quinolin-3-ylindazol-1-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 66692856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).