N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C31H32N4O3 — CID 70692195

IUPACN-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCC(NCCO)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C31H32N4O3/c36-19-18-32-24-15-16-25(20-34-30(37)28-14-6-10-23-11-7-17-33-29(23)28)35(21-24)31(38)27-13-5-4-12-26(27)22-8-2-1-3-9-22/h1-14,17,24-25,32,36H,15-16,18-21H2,(H,34,37)/t24?,25-/m0/s1
InChIKeyQXOYXBXFMZTJDV-BBMPLOMVSA-N
MW508.62 g/mol
LogP3.89
Rot. Bonds8

About N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70692195) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70692195
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC NameN-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCC(NCCO)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C31H32N4O3/c36-19-18-32-24-15-16-25(20-34-30(37)28-14-6-10-23-11-7-17-33-29(23)28)35(21-24)31(38)27-13-5-4-12-26(27)22-8-2-1-3-9-22/h1-14,17,24-25,32,36H,15-16,18-21H2,(H,34,37)/t24?,25-/m0/s1
InChIKeyQXOYXBXFMZTJDV-BBMPLOMVSA-N
XLogP3.89
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692194
N-[[4-oxo-1-(2-phenylbenzoyl)pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
CID 78156933
3-[(5R)-5-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one
CID 159495225
N-[2-(cyclopropylamino)ethyl]quinoline-8-carboxamide
CID 55126983
N-[[5,5-difluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 71715391
(5R)-5-(3-oxo-3-quinolin-8-ylpropyl)-1-(2-phenylbenzoyl)pyrrolidin-3-one
CID 147245093
N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
CID 71715500
N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
CID 66998566
6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
CID 91431384
N-[[4-methoxy-1-(6-methyl-2-phenylcyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
CID 123712294
N-(1-benzylsulfonylpiperidin-4-yl)quinoline-8-carboxamide
CID 86967936
N-[[(2R,3S)-3-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
CID 131737120

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70692195) is N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NC[C@@H]1CCC(NCCO)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12.
What is the InChIKey of N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is QXOYXBXFMZTJDV-BBMPLOMVSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-19-18-32-24-15-16-25(20-34-30(37)28-14-6-10-23-11-7-17-33-29(23)28)35(21-24)31(38)27-13-5-4-12-26(27)22-8-2-1-3-9-22/h1-14,17,24-25,32,36H,15-16,18-21H2,(H,34,37)/t24?,25-/m0/s1.
What are the key properties of N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70692195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).