N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

C32H36N8O3 — CID 53262024

IUPACN-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CC[N+](C)([O-])CC6)ccn45)cccc32)n1
InChIInChI=1S/C32H36N8O3/c1-22-5-3-6-24(34-22)21-39-27-8-4-7-26(30(27)31(36-39)23-9-10-23)35-32(41)28-20-33-29-19-25(11-12-38(28)29)43-18-15-37-13-16-40(2,42)17-14-37/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3,(H,35,41)
InChIKeyMJSXGOGSMMWYMH-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.20
Rot. Bonds9

About N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 53262024) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID53262024
Molecular FormulaC32H36N8O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC NameN-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CC[N+](C)([O-])CC6)ccn45)cccc32)n1
InChIInChI=1S/C32H36N8O3/c1-22-5-3-6-24(34-22)21-39-27-8-4-7-26(30(27)31(36-39)23-9-10-23)35-32(41)28-20-33-29-19-25(11-12-38(28)29)43-18-15-37-13-16-40(2,42)17-14-37/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3,(H,35,41)
InChIKeyMJSXGOGSMMWYMH-UHFFFAOYSA-N
XLogP4.20
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (CID 53262024) is N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CC[N+](C)([O-])CC6)ccn45)cccc32)n1.
What is the InChIKey of N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is MJSXGOGSMMWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-22-5-3-6-24(34-22)21-39-27-8-4-7-26(30(27)31(36-39)23-9-10-23)35-32(41)28-20-33-29-19-25(11-12-38(28)29)43-18-15-37-13-16-40(2,42)17-14-37/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3,(H,35,41).
What are the key properties of N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 53262024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).