3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride

C22H21ClN6O4 — CID 137053871

IUPAC3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O4.ClH/c29-19-12-18(13-7-9-23-10-8-13)27-21(25-19)20-16(5-2-6-17(20)26-27)24-22(30)14-3-1-4-15(11-14)28(31)32;/h1-6,11-13,23H,7-10H2,(H,24,30)(H,25,29);1H
InChIKeyJDCFJYWHVPUQSA-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.23
Rot. Bonds4

About 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride

3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride (PubChem CID 137053871) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride
PubChem CID137053871
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O4.ClH/c29-19-12-18(13-7-9-23-10-8-13)27-21(25-19)20-16(5-2-6-17(20)26-27)24-22(30)14-3-1-4-15(11-14)28(31)32;/h1-6,11-13,23H,7-10H2,(H,24,30)(H,25,29);1H
InChIKeyJDCFJYWHVPUQSA-UHFFFAOYSA-N
XLogP3.23
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide
CID 137066399
3-chloro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide
CID 137066475
tert-butyl 4-[10-[(3-nitrobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053997
N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)pyridine-4-carboxamide
CID 137066471
2,2-dimethyl-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)propanamide
CID 137066368
10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 155544193
N-cyclohexyl-2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazole-10-carboxamide
CID 137053783
N-(3-methylphenyl)-2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazole-10-carboxamide
CID 137053869
10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 147017418
2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide
CID 145178228
10-chloro-9-methyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962693
tert-butyl 4-[10-[(6-methoxypyridine-3-carbonyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053820

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride?
The IUPAC name of 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride (CID 137053871) is 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride?
The canonical SMILES for 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride is Cl.O=C(Nc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride?
The InChIKey is JDCFJYWHVPUQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4.ClH/c29-19-12-18(13-7-9-23-10-8-13)27-21(25-19)20-16(5-2-6-17(20)26-27)24-22(30)14-3-1-4-15(11-14)28(31)32;/h1-6,11-13,23H,7-10H2,(H,24,30)(H,25,29);1H.
What are the key properties of 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride?
3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride has a molecular weight of 468.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide;hydrochloride is sourced from PubChem (CID 137053871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).