4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide

C33H43FN4O4 — CID 20797222

IUPAC4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C33H43FN4O4/c1-41-27-9-10-30-28(22-27)31(26(23-35-30)24-38-18-20-42-21-19-38)29(34)11-12-33(32(39)36-40)13-16-37(17-14-33)15-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-10,22-23,29,40H,5,8,11-21,24H2,1H3,(H,36,39)/t29-/m1/s1
InChIKeyHBJKMTGMMCNNIK-GDLZYMKVSA-N
MW578.73 g/mol
LogP5.09
Rot. Bonds12

About 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide

4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 20797222) has the molecular formula C33H43FN4O4 and a molecular weight of 578.73 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID20797222
Molecular FormulaC33H43FN4O4
Molecular Weight578.73 g/mol
Exact Mass578.33
IUPAC Name4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C33H43FN4O4/c1-41-27-9-10-30-28(22-27)31(26(23-35-30)24-38-18-20-42-21-19-38)29(34)11-12-33(32(39)36-40)13-16-37(17-14-33)15-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-10,22-23,29,40H,5,8,11-21,24H2,1H3,(H,36,39)/t29-/m1/s1
InChIKeyHBJKMTGMMCNNIK-GDLZYMKVSA-N
XLogP5.09
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide (CID 20797222) is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4ccccc4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is HBJKMTGMMCNNIK-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H43FN4O4/c1-41-27-9-10-30-28(22-27)31(26(23-35-30)24-38-18-20-42-21-19-38)29(34)11-12-33(32(39)36-40)13-16-37(17-14-33)15-5-8-25-6-3-2-4-7-25/h2-4,6-7,9-10,22-23,29,40H,5,8,11-21,24H2,1H3,(H,36,39)/t29-/m1/s1.
What are the key properties of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide?
4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 578.73 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20797222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).