6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one

C29H29Cl2N3O4 — CID 140963863

IUPAC6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one
SMILESCC(=O)N1CCC(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H29Cl2N3O4/c1-18(35)33-13-11-19(12-14-33)28(2,37)21-5-10-26-25(15-21)27(36)34(17-24-9-8-23(31)16-32-24)29(26,38)20-3-6-22(30)7-4-20/h3-10,15-16,19,37-38H,11-14,17H2,1-2H3
InChIKeyYZQDUBHOKBMFJN-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.70
Rot. Bonds5

About 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one

6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one (PubChem CID 140963863) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one
PubChem CID140963863
Molecular FormulaC29H29Cl2N3O4
Molecular Weight554.47 g/mol
Exact Mass553.15
IUPAC Name6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one
SMILESCC(=O)N1CCC(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H29Cl2N3O4/c1-18(35)33-13-11-19(12-14-33)28(2,37)21-5-10-26-25(15-21)27(36)34(17-24-9-8-23(31)16-32-24)29(26,38)20-3-6-22(30)7-4-20/h3-10,15-16,19,37-38H,11-14,17H2,1-2H3
InChIKeyYZQDUBHOKBMFJN-UHFFFAOYSA-N
XLogP4.70
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135282535
CID 135282535
CID 135282593
CID 135282593
CID 135282862
CID 135282862
CID 135282097
CID 135282097
CID 135282188
CID 135282188
CID 135282252
CID 135282252
CID 135282420
CID 135282420
CID 135282446
CID 135282446
CID 135282507
CID 135282507
CID 135282635
CID 135282635
CID 135282694
CID 135282694
CID 135282801
CID 135282801

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one?
The IUPAC name of 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one (CID 140963863) is 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one.
What is the SMILES notation for 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one?
The canonical SMILES for 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one is CC(=O)N1CCC(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one?
The InChIKey is YZQDUBHOKBMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-18(35)33-13-11-19(12-14-33)28(2,37)21-5-10-26-25(15-21)27(36)34(17-24-9-8-23(31)16-32-24)29(26,38)20-3-6-22(30)7-4-20/h3-10,15-16,19,37-38H,11-14,17H2,1-2H3.
What are the key properties of 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one?
6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one has a molecular weight of 554.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-hydroxyisoindol-1-one is sourced from PubChem (CID 140963863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).