8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide

C29H36FN3O4 — CID 71610405

IUPAC8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide
SMILESCOCCCOc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)nc2c(OCc3ccccc3F)cccc12
InChIInChI=1S/C29H36FN3O4/c1-20(2)33-14-7-10-22(18-33)31-29(34)25-17-27(36-16-8-15-35-3)23-11-6-13-26(28(23)32-25)37-19-21-9-4-5-12-24(21)30/h4-6,9,11-13,17,20,22H,7-8,10,14-16,18-19H2,1-3H3,(H,31,34)/t22-/m1/s1
InChIKeyPTYRDZBGHGIGRG-JOCHJYFZSA-N
MW509.62 g/mol
LogP4.97
Rot. Bonds11

About 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide

8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide (PubChem CID 71610405) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide
PubChem CID71610405
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide
SMILESCOCCCOc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)nc2c(OCc3ccccc3F)cccc12
InChIInChI=1S/C29H36FN3O4/c1-20(2)33-14-7-10-22(18-33)31-29(34)25-17-27(36-16-8-15-35-3)23-11-6-13-26(28(23)32-25)37-19-21-9-4-5-12-24(21)30/h4-6,9,11-13,17,20,22H,7-8,10,14-16,18-19H2,1-3H3,(H,31,34)/t22-/m1/s1
InChIKeyPTYRDZBGHGIGRG-JOCHJYFZSA-N
XLogP4.97
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[(2-fluorophenyl)methoxy]-1-propylindole-2-carboxamide
CID 42803998
N-cyclopropyl-2-[2-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866306
4-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
CID 162143796
(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 154365014
4-amino-N-cyclopropyl-3-[(2-fluorophenyl)methoxy]benzamide
CID 82069752
4-(3-methoxypropoxy)quinoline-2-carboxylic acid
CID 55184879
4-[(2-fluorophenyl)methoxy]-2-methylquinolin-8-ol
CID 66760610
6-N-cyclopentyl-2-N-(3-methoxypropyl)pyridine-2,6-dicarboxamide
CID 109094939
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
2-(2-fluorophenyl)-N-(1-methylpiperidin-3-yl)acetamide
CID 47344420
1-[1-(2-fluorophenyl)propan-2-yl]-N-methylpiperidin-3-amine
CID 114832275
N-cyclohexyl-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109322796

Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide?
The IUPAC name of 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide (CID 71610405) is 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide?
The canonical SMILES for 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide is COCCCOc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)nc2c(OCc3ccccc3F)cccc12.
What is the InChIKey of 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide?
The InChIKey is PTYRDZBGHGIGRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-20(2)33-14-7-10-22(18-33)31-29(34)25-17-27(36-16-8-15-35-3)23-11-6-13-26(28(23)32-25)37-19-21-9-4-5-12-24(21)30/h4-6,9,11-13,17,20,22H,7-8,10,14-16,18-19H2,1-3H3,(H,31,34)/t22-/m1/s1.
What are the key properties of 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide?
8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide has a molecular weight of 509.62 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluorophenyl)methoxy]-4-(3-methoxypropoxy)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 71610405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).