[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid

C22H23ClN2O4 — CID 129071561

IUPAC[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(NC(=O)O)cc3C23CCCCC3)cc1
InChIInChI=1S/C22H23ClN2O4/c1-29-16-7-5-14(6-8-16)13-25-20(26)19-17(22(25)9-3-2-4-10-22)11-15(12-18(19)23)24-21(27)28/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,27,28)
InChIKeyALWUFYLPOISHJE-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.25
Rot. Bonds4

About [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid

[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid (PubChem CID 129071561) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid.

Molecular Properties

Compound Name[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
PubChem CID129071561
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(NC(=O)O)cc3C23CCCCC3)cc1
InChIInChI=1S/C22H23ClN2O4/c1-29-16-7-5-14(6-8-16)13-25-20(26)19-17(22(25)9-3-2-4-10-22)11-15(12-18(19)23)24-21(27)28/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,27,28)
InChIKeyALWUFYLPOISHJE-UHFFFAOYSA-N
XLogP5.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
CID 129087816
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087039
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 150086928
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087811
N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 129071416
[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071411
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928352
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
potassium;bis(5-[(6-amino-5-ethylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);N-(6-amino-5-ethylpyrimidin-4-yl)cyclopropanecarboxamide;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;N-[5-ethyl-6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;N-[5-ethyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 159633453
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
CID 167507097
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130

Frequently Asked Questions

What is the IUPAC name of [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid?
The IUPAC name of [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid (CID 129071561) is [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid.
What is the SMILES notation for [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid?
The canonical SMILES for [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid is COc1ccc(CN2C(=O)c3c(Cl)cc(NC(=O)O)cc3C23CCCCC3)cc1.
What is the InChIKey of [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid?
The InChIKey is ALWUFYLPOISHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-29-16-7-5-14(6-8-16)13-25-20(26)19-17(22(25)9-3-2-4-10-22)11-15(12-18(19)23)24-21(27)28/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,27,28).
What are the key properties of [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid?
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid has a molecular weight of 414.89 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid is sourced from PubChem (CID 129071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).