(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one

C29H27NO2 — CID 101021483

IUPAC(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
SMILESCC(c1cccc2ccccc12)N1C(=O)c2ccccc2[C@@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C29H27NO2/c1-20(23-17-9-13-22-12-5-6-14-24(22)23)30-28(25-15-7-8-16-26(25)29(30)32)27(31)19-18-21-10-3-2-4-11-21/h2-17,20,27-28,31H,18-19H2,1H3/t20?,27-,28-/m1/s1
InChIKeyJRBIRBJXBSGITR-BINSDLARSA-N
MW421.54 g/mol
LogP6.09
Rot. Bonds6

About (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one

(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one (PubChem CID 101021483) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
PubChem CID101021483
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Name(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
SMILESCC(c1cccc2ccccc12)N1C(=O)c2ccccc2[C@@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C29H27NO2/c1-20(23-17-9-13-22-12-5-6-14-24(22)23)30-28(25-15-7-8-16-26(25)29(30)32)27(31)19-18-21-10-3-2-4-11-21/h2-17,20,27-28,31H,18-19H2,1H3/t20?,27-,28-/m1/s1
InChIKeyJRBIRBJXBSGITR-BINSDLARSA-N
XLogP6.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

(3R)-3-[(S)-hydroxy(naphthalen-1-yl)methyl]-2-methyl-3H-isoindol-1-one
CID 101159080
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
1-(1-naphthalen-1-ylethyl)azetidin-3-ol
CID 23381710
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid
CID 67065470
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
CID 5184957
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
methyl 3-[(1R)-1-naphthalen-1-ylethyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 12010031
(2R)-2-naphthalen-1-yl-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 2414793

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one (CID 101021483) is (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one is CC(c1cccc2ccccc12)N1C(=O)c2ccccc2[C@@H]1[C@H](O)CCc1ccccc1.
What is the InChIKey of (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one?
The InChIKey is JRBIRBJXBSGITR-BINSDLARSA-N. The full InChI is InChI=1S/C29H27NO2/c1-20(23-17-9-13-22-12-5-6-14-24(22)23)30-28(25-15-7-8-16-26(25)29(30)32)27(31)19-18-21-10-3-2-4-11-21/h2-17,20,27-28,31H,18-19H2,1H3/t20?,27-,28-/m1/s1.
What are the key properties of (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one?
(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one has a molecular weight of 421.54 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 101021483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).