(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

C27H29ClN2O4 — CID 145282973

IUPAC(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCCCO)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H29ClN2O4/c1-18-5-11-22(29-16-18)17-30-25(32)23-15-20(26(2,3)33)8-12-24(23)27(30,34-14-4-13-31)19-6-9-21(28)10-7-19/h5-12,15-16,31,33H,4,13-14,17H2,1-3H3/t27-/m1/s1
InChIKeyXOALLEUQPUCQDM-HHHXNRCGSA-N
MW480.99 g/mol
LogP4.53
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 145282973) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
PubChem CID145282973
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCCCO)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H29ClN2O4/c1-18-5-11-22(29-16-18)17-30-25(32)23-15-20(26(2,3)33)8-12-24(23)27(30,34-14-4-13-31)19-6-9-21(28)10-7-19/h5-12,15-16,31,33H,4,13-14,17H2,1-3H3/t27-/m1/s1
InChIKeyXOALLEUQPUCQDM-HHHXNRCGSA-N
XLogP4.53
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (CID 145282973) is (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCCCO)c2ccc(Cl)cc2)nc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The InChIKey is XOALLEUQPUCQDM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-18-5-11-22(29-16-18)17-30-25(32)23-15-20(26(2,3)33)8-12-24(23)27(30,34-14-4-13-31)19-6-9-21(28)10-7-19/h5-12,15-16,31,33H,4,13-14,17H2,1-3H3/t27-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 480.99 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 145282973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).