(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one

C27H22Cl2N4O3 — CID 135282722

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)c3cncnc3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C27H22Cl2N4O3/c1-26(35,19-12-30-16-31-13-19)18-5-10-24-23(11-18)25(34)33(15-22-9-8-21(29)14-32-22)27(24,36-2)17-3-6-20(28)7-4-17/h3-14,16,35H,15H2,1-2H3/t26?,27-/m1/s1
InChIKeyJIPHZCROEAMAKP-SSYAZFEXSA-N
MW521.40 g/mol
LogP4.94
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one (PubChem CID 135282722) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one
PubChem CID135282722
Molecular FormulaC27H22Cl2N4O3
Molecular Weight521.40 g/mol
Exact Mass520.11
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)c3cncnc3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C27H22Cl2N4O3/c1-26(35,19-12-30-16-31-13-19)18-5-10-24-23(11-18)25(34)33(15-22-9-8-21(29)14-32-22)27(24,36-2)17-3-6-20(28)7-4-17/h3-14,16,35H,15H2,1-2H3/t26?,27-/m1/s1
InChIKeyJIPHZCROEAMAKP-SSYAZFEXSA-N
XLogP4.94
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one (CID 135282722) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)c3cncnc3)cc2C(=O)N1Cc1ccc(Cl)cn1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one?
The InChIKey is JIPHZCROEAMAKP-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-26(35,19-12-30-16-31-13-19)18-5-10-24-23(11-18)25(34)33(15-22-9-8-21(29)14-32-22)27(24,36-2)17-3-6-20(28)7-4-17/h3-14,16,35H,15H2,1-2H3/t26?,27-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one has a molecular weight of 521.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-hydroxy-1-pyrimidin-5-ylethyl)-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).