2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

C25H27N3O3 — CID 162696544

IUPAC2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc([C@@H](C)N2Cc3c(cc(-c4cn[nH]c4)cc3C3CCOCC3)C2=O)c1
InChIInChI=1S/C25H27N3O3/c1-16(18-4-3-5-21(10-18)30-2)28-15-24-22(17-6-8-31-9-7-17)11-19(12-23(24)25(28)29)20-13-26-27-14-20/h3-5,10-14,16-17H,6-9,15H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyIMSJLVSKQARIQT-MRXNPFEDSA-N
MW417.51 g/mol
LogP4.70
Rot. Bonds5

About 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 162696544) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
PubChem CID162696544
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc([C@@H](C)N2Cc3c(cc(-c4cn[nH]c4)cc3C3CCOCC3)C2=O)c1
InChIInChI=1S/C25H27N3O3/c1-16(18-4-3-5-21(10-18)30-2)28-15-24-22(17-6-8-31-9-7-17)11-19(12-23(24)25(28)29)20-13-26-27-14-20/h3-5,10-14,16-17H,6-9,15H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyIMSJLVSKQARIQT-MRXNPFEDSA-N
XLogP4.70
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
CID 162696616
(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
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129078067
N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137478464
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053322
2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 162696548
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxan-4-amine
CID 81376724
2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one
CID 145000391
(1S)-1-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 81376149
2-(3-methoxyphenyl)-2-[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]acetic acid
CID 155594102
4-(3-methoxyphenyl)-1-methyl-3-(oxan-4-yl)pyrazol-5-amine
CID 62906563
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide
CID 137478518

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (CID 162696544) is 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is COc1cccc([C@@H](C)N2Cc3c(cc(-c4cn[nH]c4)cc3C3CCOCC3)C2=O)c1.
What is the InChIKey of 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The InChIKey is IMSJLVSKQARIQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(18-4-3-5-21(10-18)30-2)28-15-24-22(17-6-8-31-9-7-17)11-19(12-23(24)25(28)29)20-13-26-27-14-20/h3-5,10-14,16-17H,6-9,15H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 417.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162696544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).