(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one

C30H33Cl2FN4O4 — CID 135282534

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C30H33Cl2FN4O4/c1-3-29(40,19-8-10-36(2)11-9-19)21-14-24-27(25(33)15-21)30(41-13-12-38,20-4-6-22(31)7-5-20)37(28(24)39)18-26-34-16-23(32)17-35-26/h4-7,14-17,19,38,40H,3,8-13,18H2,1-2H3/t29-,30+/m0/s1
InChIKeyMTVISPOCUBWYQU-XZWHSSHBSA-N
MW603.52 g/mol
LogP4.73
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one (PubChem CID 135282534) has the molecular formula C30H33Cl2FN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one
PubChem CID135282534
Molecular FormulaC30H33Cl2FN4O4
Molecular Weight603.52 g/mol
Exact Mass602.19
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C30H33Cl2FN4O4/c1-3-29(40,19-8-10-36(2)11-9-19)21-14-24-27(25(33)15-21)30(41-13-12-38,20-4-6-22(31)7-5-20)37(28(24)39)18-26-34-16-23(32)17-35-26/h4-7,14-17,19,38,40H,3,8-13,18H2,1-2H3/t29-,30+/m0/s1
InChIKeyMTVISPOCUBWYQU-XZWHSSHBSA-N
XLogP4.73
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one (CID 135282534) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1CCN(C)CC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one?
The InChIKey is MTVISPOCUBWYQU-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H33Cl2FN4O4/c1-3-29(40,19-8-10-36(2)11-9-19)21-14-24-27(25(33)15-21)30(41-13-12-38,20-4-6-22(31)7-5-20)37(28(24)39)18-26-34-16-23(32)17-35-26/h4-7,14-17,19,38,40H,3,8-13,18H2,1-2H3/t29-,30+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one has a molecular weight of 603.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]isoindol-1-one is sourced from PubChem (CID 135282534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).