(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one

C27H27Cl2N3O3 — CID 172693650

IUPAC(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one
SMILESCON1C(=O)c2cccc(C(CCO)N3CCC3)c2[C@@]1(Cc1ccc(Cl)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2N3O3/c1-35-32-26(34)23-5-2-4-22(24(12-15-33)31-13-3-14-31)25(23)27(32,18-6-8-19(28)9-7-18)16-21-11-10-20(29)17-30-21/h2,4-11,17,24,33H,3,12-16H2,1H3/t24?,27-/m1/s1
InChIKeyCAEVBOJFWIOJDJ-LFHRXCRSSA-N
MW512.44 g/mol
LogP5.02
Rot. Bonds8

About (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one

(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one (PubChem CID 172693650) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one
PubChem CID172693650
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one
SMILESCON1C(=O)c2cccc(C(CCO)N3CCC3)c2[C@@]1(Cc1ccc(Cl)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2N3O3/c1-35-32-26(34)23-5-2-4-22(24(12-15-33)31-13-3-14-31)25(23)27(32,18-6-8-19(28)9-7-18)16-21-11-10-20(29)17-30-21/h2,4-11,17,24,33H,3,12-16H2,1H3/t24?,27-/m1/s1
InChIKeyCAEVBOJFWIOJDJ-LFHRXCRSSA-N
XLogP5.02
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one?
The IUPAC name of (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one (CID 172693650) is (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one?
The canonical SMILES for (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one is CON1C(=O)c2cccc(C(CCO)N3CCC3)c2[C@@]1(Cc1ccc(Cl)cn1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one?
The InChIKey is CAEVBOJFWIOJDJ-LFHRXCRSSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-35-32-26(34)23-5-2-4-22(24(12-15-33)31-13-3-14-31)25(23)27(32,18-6-8-19(28)9-7-18)16-21-11-10-20(29)17-30-21/h2,4-11,17,24,33H,3,12-16H2,1H3/t24?,27-/m1/s1.
What are the key properties of (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one?
(3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one has a molecular weight of 512.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-(azetidin-1-yl)-3-hydroxypropyl]-3-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)methyl]-2-methoxyisoindol-1-one is sourced from PubChem (CID 172693650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).