(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide

C25H38N4O3 — CID 70132510

IUPAC(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide
SMILESCCCCCCCN[C@@H]1CCN[C@H](C[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H]1C(N)=O
InChIInChI=1S/C25H38N4O3/c1-3-4-5-6-7-12-27-21-11-14-29-22(24(21)25(26)31)16-23(30)18-10-13-28-20-9-8-17(32-2)15-19(18)20/h8-10,13,15,21-24,27,29-30H,3-7,11-12,14,16H2,1-2H3,(H2,26,31)/t21-,22-,23+,24-/m1/s1
InChIKeyDCQLCFKUEFKGOF-JLLPCOHGSA-N
MW442.60 g/mol
LogP3.06
Rot. Bonds12

About (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide

(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide (PubChem CID 70132510) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide
PubChem CID70132510
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide
SMILESCCCCCCCN[C@@H]1CCN[C@H](C[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H]1C(N)=O
InChIInChI=1S/C25H38N4O3/c1-3-4-5-6-7-12-27-21-11-14-29-22(24(21)25(26)31)16-23(30)18-10-13-28-20-9-8-17(32-2)15-19(18)20/h8-10,13,15,21-24,27,29-30H,3-7,11-12,14,16H2,1-2H3,(H2,26,31)/t21-,22-,23+,24-/m1/s1
InChIKeyDCQLCFKUEFKGOF-JLLPCOHGSA-N
XLogP3.06
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-heptylpiperidin-4-yl)amino]-1-(6-methoxyquinolin-4-yl)ethanol
CID 22255916
(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 173255851
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
CID 22386513
2-[4-(hexylamino)piperidin-1-yl]-1-(6-methylquinolin-4-yl)ethanol
CID 142040527
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
CID 57230362
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
4-(diheptylamino)-N-(6-methoxyquinolin-4-yl)butanamide
CID 44534039
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate
CID 90428233
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea
CID 70203600

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide (CID 70132510) is (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide is CCCCCCCN[C@@H]1CCN[C@H](C[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H]1C(N)=O.
What is the InChIKey of (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is DCQLCFKUEFKGOF-JLLPCOHGSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-3-4-5-6-7-12-27-21-11-14-29-22(24(21)25(26)31)16-23(30)18-10-13-28-20-9-8-17(32-2)15-19(18)20/h8-10,13,15,21-24,27,29-30H,3-7,11-12,14,16H2,1-2H3,(H2,26,31)/t21-,22-,23+,24-/m1/s1.
What are the key properties of (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide?
(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 70132510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).