(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one

C29H31ClN2O5 — CID 154587065

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

(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 154587065) has the molecular formula C29H31ClN2O5 and a molecular weight of 527.05 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one
• PubChem CID: 154587065
• Molecular Formula: C29H31ClN2O5
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.22
• IUPAC Name: (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one
• SMILES: [2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(OC)cn2)CC1
• InChI: InChI=1S/C29H31ClN2O5/c1-27(2,35)20-6-11-25-24(14-20)26(34)32(16-22-9-10-23(36-3)15-31-22)29(25,19-4-7-21(30)8-5-19)37-18-28(17-33)12-13-28/h4-11,14-15,33,35H,12-13,16-18H2,1-3H3/t29-/m1/s1/i17D2,18D2
• InChIKey: VYBSVPLYDUUSFF-WKALTQHCSA-N
• XLogP: 4.62
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one (CID 154587065) is (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one is [2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(OC)cn2)CC1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one?

The InChIKey is VYBSVPLYDUUSFF-WKALTQHCSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-27(2,35)20-6-11-25-24(14-20)26(34)32(16-22-9-10-23(36-3)15-31-22)29(25,19-4-7-21(30)8-5-19)37-18-28(17-33)12-13-28/h4-11,14-15,33,35H,12-13,16-18H2,1-3H3/t29-/m1/s1/i17D2,18D2.

What are the key properties of (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one?

(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 527.05 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 154587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).