4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide

C28H41FN4O3 — CID 20796217

IUPAC4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H41FN4O3/c1-36-22-7-8-25-23(17-22)26(21(18-30)19-31-25)24(29)9-11-28(27(34)32-35)12-15-33(16-13-28)14-10-20-5-3-2-4-6-20/h7-8,17,19-20,24,35H,2-6,9-16,18,30H2,1H3,(H,32,34)/t24-/m1/s1
InChIKeyNGQMGPVHLMBXRW-XMMPIXPASA-N
MW500.66 g/mol
LogP5.05
Rot. Bonds10

About 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide (PubChem CID 20796217) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide
PubChem CID20796217
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC Name4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H41FN4O3/c1-36-22-7-8-25-23(17-22)26(21(18-30)19-31-25)24(29)9-11-28(27(34)32-35)12-15-33(16-13-28)14-10-20-5-3-2-4-6-20/h7-8,17,19-20,24,35H,2-6,9-16,18,30H2,1H3,(H,32,34)/t24-/m1/s1
InChIKeyNGQMGPVHLMBXRW-XMMPIXPASA-N
XLogP5.05
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796221
4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 22471408
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 20796182
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271
[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
CID 20797003
1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797002
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797266
1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797096
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468914
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796376
4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 20796978

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide (CID 20796217) is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCC4CCCCC4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide?
The InChIKey is NGQMGPVHLMBXRW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-36-22-7-8-25-23(17-22)26(21(18-30)19-31-25)24(29)9-11-28(27(34)32-35)12-15-33(16-13-28)14-10-20-5-3-2-4-6-20/h7-8,17,19-20,24,35H,2-6,9-16,18,30H2,1H3,(H,32,34)/t24-/m1/s1.
What are the key properties of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide?
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20796217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).