N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide

C22H23N5O4 — CID 112820329

IUPACN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide
SMILESCN1CCC2(CC1)CC(NC(=O)c1n[nH]c3ccc([N+](=O)[O-])cc13)c1ccccc1O2
InChIInChI=1S/C22H23N5O4/c1-26-10-8-22(9-11-26)13-18(15-4-2-3-5-19(15)31-22)23-21(28)20-16-12-14(27(29)30)6-7-17(16)24-25-20/h2-7,12,18H,8-11,13H2,1H3,(H,23,28)(H,24,25)
InChIKeyAYPUOKMNIUUFAK-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.19
Rot. Bonds3

About N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide

N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide (PubChem CID 112820329) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide
PubChem CID112820329
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide
SMILESCN1CCC2(CC1)CC(NC(=O)c1n[nH]c3ccc([N+](=O)[O-])cc13)c1ccccc1O2
InChIInChI=1S/C22H23N5O4/c1-26-10-8-22(9-11-26)13-18(15-4-2-3-5-19(15)31-22)23-21(28)20-16-12-14(27(29)30)6-7-17(16)24-25-20/h2-7,12,18H,8-11,13H2,1H3,(H,23,28)(H,24,25)
InChIKeyAYPUOKMNIUUFAK-UHFFFAOYSA-N
XLogP3.19
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinazoline-4-carboxamide
CID 166381221
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
5-methyl-N-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]furan-2-carboxamide
CID 51546641
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
CID 39911963
N-(4-aminocyclohexyl)-5-nitro-1H-indazole-3-carboxamide
CID 119475210
2-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinoline-3-carboxamide
CID 155945168
2-(dimethylamino)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)quinoline-4-carboxamide
CID 155948335
3-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 42916523
1-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-phenylpyrazole-4-carboxamide
CID 155946672
2,5,7-trimethyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 112841011
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
5-(4-fluorophenyl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]thiophene-2-carboxamide
CID 40863715

Frequently Asked Questions

What is the IUPAC name of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide (CID 112820329) is N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide is CN1CCC2(CC1)CC(NC(=O)c1n[nH]c3ccc([N+](=O)[O-])cc13)c1ccccc1O2.
What is the InChIKey of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is AYPUOKMNIUUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-26-10-8-22(9-11-26)13-18(15-4-2-3-5-19(15)31-22)23-21(28)20-16-12-14(27(29)30)6-7-17(16)24-25-20/h2-7,12,18H,8-11,13H2,1H3,(H,23,28)(H,24,25).
What are the key properties of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide?
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 112820329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).