N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C29H27N3O3 — CID 70685889

IUPACN-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H27N3O3/c33-23-15-17-32(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)22(18-23)19-31-28(34)26-14-6-10-21-11-7-16-30-27(21)26/h1-14,16,22-23,33H,15,17-19H2,(H,31,34)/t22-,23+/m0/s1
InChIKeyAJFSMUYBHCAWKT-XZOQPEGZSA-N
MW465.55 g/mol
LogP4.30
Rot. Bonds5

About N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70685889) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70685889
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC NameN-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H27N3O3/c33-23-15-17-32(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)22(18-23)19-31-28(34)26-14-6-10-21-11-7-16-30-27(21)26/h1-14,16,22-23,33H,15,17-19H2,(H,31,34)/t22-,23+/m0/s1
InChIKeyAJFSMUYBHCAWKT-XZOQPEGZSA-N
XLogP4.30
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70685889) is N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12.
What is the InChIKey of N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is AJFSMUYBHCAWKT-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-23-15-17-32(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)22(18-23)19-31-28(34)26-14-6-10-21-11-7-16-30-27(21)26/h1-14,16,22-23,33H,15,17-19H2,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70685889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).