2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione

C24H22N4O4 — CID 162696471

IUPAC2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione
SMILESCOc1cccc(CN2C(=O)c3cc(-c4cn[nH]c4)ccc3C23CCC2NC(=O)OC23)c1
InChIInChI=1S/C24H22N4O4/c1-31-17-4-2-3-14(9-17)13-28-22(29)18-10-15(16-11-25-26-12-16)5-6-19(18)24(28)8-7-20-21(24)32-23(30)27-20/h2-6,9-12,20-21H,7-8,13H2,1H3,(H,25,26)(H,27,30)
InChIKeySNVSQRZMABDMIL-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.21
Rot. Bonds4

About 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione

2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione (PubChem CID 162696471) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione.

Molecular Properties

Compound Name2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione
PubChem CID162696471
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione
SMILESCOc1cccc(CN2C(=O)c3cc(-c4cn[nH]c4)ccc3C23CCC2NC(=O)OC23)c1
InChIInChI=1S/C24H22N4O4/c1-31-17-4-2-3-14(9-17)13-28-22(29)18-10-15(16-11-25-26-12-16)5-6-19(18)24(28)8-7-20-21(24)32-23(30)27-20/h2-6,9-12,20-21H,7-8,13H2,1H3,(H,25,26)(H,27,30)
InChIKeySNVSQRZMABDMIL-UHFFFAOYSA-N
XLogP3.21
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione with MolForge

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Related Compounds

1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
8-fluoro-3-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594072
1-[3-ethoxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one
CID 118238979
1-[(3-methoxyphenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 122671609
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane
CID 165071184
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139532340
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
4-(2-hydroxyethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-4-[2-(methylamino)ethyl]imidazolidin-2-one
CID 145439011
3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077981

Frequently Asked Questions

What is the IUPAC name of 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione?
The IUPAC name of 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione (CID 162696471) is 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione.
What is the SMILES notation for 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione?
The canonical SMILES for 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione is COc1cccc(CN2C(=O)c3cc(-c4cn[nH]c4)ccc3C23CCC2NC(=O)OC23)c1.
What is the InChIKey of 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione?
The InChIKey is SNVSQRZMABDMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-31-17-4-2-3-14(9-17)13-28-22(29)18-10-15(16-11-25-26-12-16)5-6-19(18)24(28)8-7-20-21(24)32-23(30)27-20/h2-6,9-12,20-21H,7-8,13H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione?
2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione has a molecular weight of 430.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione is sourced from PubChem (CID 162696471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).