2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid

C30H30N2O5 — CID 91026743

IUPAC2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid
SMILESCN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2C(=O)O)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C30H30N2O5/c1-31(2)26(33)19-32-17-24(28(34)20-11-5-3-6-12-20)27(22-15-9-10-16-23(22)30(36)37)25(18-32)29(35)21-13-7-4-8-14-21/h3-16,24-25,27H,17-19H2,1-2H3,(H,36,37)/t24-,25+,27?
InChIKeyYMBSGFSXNIEBBT-YHQISMHQSA-N
MW498.58 g/mol
LogP3.87
Rot. Bonds8

About 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid

2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid (PubChem CID 91026743) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid
PubChem CID91026743
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid
SMILESCN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2C(=O)O)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C30H30N2O5/c1-31(2)26(33)19-32-17-24(28(34)20-11-5-3-6-12-20)27(22-15-9-10-16-23(22)30(36)37)25(18-32)29(35)21-13-7-4-8-14-21/h3-16,24-25,27H,17-19H2,1-2H3,(H,36,37)/t24-,25+,27?
InChIKeyYMBSGFSXNIEBBT-YHQISMHQSA-N
XLogP3.87
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid (CID 91026743) is 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid is CN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2C(=O)O)[C@H](C(=O)c2ccccc2)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid?
The InChIKey is YMBSGFSXNIEBBT-YHQISMHQSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-31(2)26(33)19-32-17-24(28(34)20-11-5-3-6-12-20)27(22-15-9-10-16-23(22)30(36)37)25(18-32)29(35)21-13-7-4-8-14-21/h3-16,24-25,27H,17-19H2,1-2H3,(H,36,37)/t24-,25+,27?.
What are the key properties of 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid?
2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid has a molecular weight of 498.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dibenzoyl-1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 91026743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).