2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione

C29H32N4O3 — CID 67421168

IUPAC2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1cccnc1[C@H]1CC(O)C[C@@H](c2ncccc2C)N1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32N4O3/c1-19-9-7-13-30-26(19)24-17-21(34)18-25(27-20(2)10-8-14-31-27)32(24)15-5-6-16-33-28(35)22-11-3-4-12-23(22)29(33)36/h3-4,7-14,21,24-25,34H,5-6,15-18H2,1-2H3/t21?,24-,25+
InChIKeyYLJXPJKVHJLVRA-UYPFPJBKSA-N
MW484.60 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 67421168) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID67421168
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1cccnc1[C@H]1CC(O)C[C@@H](c2ncccc2C)N1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32N4O3/c1-19-9-7-13-30-26(19)24-17-21(34)18-25(27-20(2)10-8-14-31-27)32(24)15-5-6-16-33-28(35)22-11-3-4-12-23(22)29(33)36/h3-4,7-14,21,24-25,34H,5-6,15-18H2,1-2H3/t21?,24-,25+
InChIKeyYLJXPJKVHJLVRA-UYPFPJBKSA-N
XLogP4.41
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 67421168) is 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione is Cc1cccnc1[C@H]1CC(O)C[C@@H](c2ncccc2C)N1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is YLJXPJKVHJLVRA-UYPFPJBKSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-19-9-7-13-30-26(19)24-17-21(34)18-25(27-20(2)10-8-14-31-27)32(24)15-5-6-16-33-28(35)22-11-3-4-12-23(22)29(33)36/h3-4,7-14,21,24-25,34H,5-6,15-18H2,1-2H3/t21?,24-,25+.
What are the key properties of 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 484.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-4-hydroxy-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67421168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).