[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide

C56H59N5O6 — CID 69186322

IUPAC[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(C2C(C(=O)c3ccccc3)CN(CCO)CC2C(=O)c2ccccc2)n1.Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N(C)C)C[C@@H]2C(=O)c2ccccc2)n1
InChIInChI=1S/C29H31N3O3.C27H28N2O3/c1-20-11-10-16-25(30-20)27-23(28(34)21-12-6-4-7-13-21)17-32(19-26(33)31(2)3)18-24(27)29(35)22-14-8-5-9-15-22;1-19-9-8-14-24(28-19)25-22(26(31)20-10-4-2-5-11-20)17-29(15-16-30)18-23(25)27(32)21-12-6-3-7-13-21/h4-16,23-24,27H,17-19H2,1-3H3;2-14,22-23,25,30H,15-18H2,1H3/t23-,24-;/m0./s1
InChIKeyKELKPJYZIITSAO-UKOKCHKQSA-N
MW898.12 g/mol
LogP7.66
Rot. Bonds14

About [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide

[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 69186322) has the molecular formula C56H59N5O6 and a molecular weight of 898.12 g/mol. Its IUPAC name is [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID69186322
Molecular FormulaC56H59N5O6
Molecular Weight898.12 g/mol
Exact Mass897.45
IUPAC Name[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(C2C(C(=O)c3ccccc3)CN(CCO)CC2C(=O)c2ccccc2)n1.Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N(C)C)C[C@@H]2C(=O)c2ccccc2)n1
InChIInChI=1S/C29H31N3O3.C27H28N2O3/c1-20-11-10-16-25(30-20)27-23(28(34)21-12-6-4-7-13-21)17-32(19-26(33)31(2)3)18-24(27)29(35)22-14-8-5-9-15-22;1-19-9-8-14-24(28-19)25-22(26(31)20-10-4-2-5-11-20)17-29(15-16-30)18-23(25)27(32)21-12-6-3-7-13-21/h4-16,23-24,27H,17-19H2,1-3H3;2-14,22-23,25,30H,15-18H2,1H3/t23-,24-;/m0./s1
InChIKeyKELKPJYZIITSAO-UKOKCHKQSA-N
XLogP7.66
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.12
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide (CID 69186322) is [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide is Cc1cccc(C2C(C(=O)c3ccccc3)CN(CCO)CC2C(=O)c2ccccc2)n1.Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CC(=O)N(C)C)C[C@@H]2C(=O)c2ccccc2)n1.
What is the InChIKey of [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is KELKPJYZIITSAO-UKOKCHKQSA-N. The full InChI is InChI=1S/C29H31N3O3.C27H28N2O3/c1-20-11-10-16-25(30-20)27-23(28(34)21-12-6-4-7-13-21)17-32(19-26(33)31(2)3)18-24(27)29(35)22-14-8-5-9-15-22;1-19-9-8-14-24(28-19)25-22(26(31)20-10-4-2-5-11-20)17-29(15-16-30)18-23(25)27(32)21-12-6-3-7-13-21/h4-16,23-24,27H,17-19H2,1-3H3;2-14,22-23,25,30H,15-18H2,1H3/t23-,24-;/m0./s1.
What are the key properties of [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide?
[5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 898.12 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-1-(2-hydroxyethyl)-4-(6-methyl-2-pyridinyl)piperidin-3-yl]-phenylmethanone;2-[(3R,5R)-3,5-dibenzoyl-4-(6-methyl-2-pyridinyl)piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 69186322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).