N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride

C22H24ClN3O5 — CID 19045389

IUPACN-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)O2.Cl
InChIInChI=1S/C22H23N3O5.ClH/c1-15(26)23-17-4-7-21-19(12-17)20(27)13-22(30-21)8-10-24(11-9-22)14-16-2-5-18(6-3-16)25(28)29;/h2-7,12H,8-11,13-14H2,1H3,(H,23,26);1H
InChIKeySJVUPBRKFQMUBX-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.97
Rot. Bonds4

About N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride

N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride (PubChem CID 19045389) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
PubChem CID19045389
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC NameN-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)O2.Cl
InChIInChI=1S/C22H23N3O5.ClH/c1-15(26)23-17-4-7-21-19(12-17)20(27)13-22(30-21)8-10-24(11-9-22)14-16-2-5-18(6-3-16)25(28)29;/h2-7,12H,8-11,13-14H2,1H3,(H,23,26);1H
InChIKeySJVUPBRKFQMUBX-UHFFFAOYSA-N
XLogP3.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045446
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
(4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)carbamic acid
CID 68984003
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108742995
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
7-methoxy-1'-[(4-methylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770657

Frequently Asked Questions

What is the IUPAC name of N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride?
The IUPAC name of N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride (CID 19045389) is N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride is CC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)O2.Cl.
What is the InChIKey of N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride?
The InChIKey is SJVUPBRKFQMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.ClH/c1-15(26)23-17-4-7-21-19(12-17)20(27)13-22(30-21)8-10-24(11-9-22)14-16-2-5-18(6-3-16)25(28)29;/h2-7,12H,8-11,13-14H2,1H3,(H,23,26);1H.
What are the key properties of N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride?
N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride has a molecular weight of 445.90 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride is sourced from PubChem (CID 19045389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).