N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane

C34H48FN3O3 — CID 144956335

IUPACN-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane
SMILESC=C/C(=C\C=C(/C)OCCCN1CCCCC1)c1cc2c(C)c(N(C)C(C)=O)cnc2cc1F.CC1CCOCC1
InChIInChI=1S/C28H36FN3O2.C6H12O/c1-6-23(12-11-20(2)34-16-10-15-32-13-8-7-9-14-32)25-17-24-21(3)28(31(5)22(4)33)19-30-27(24)18-26(25)29;1-6-2-4-7-5-3-6/h6,11-12,17-19H,1,7-10,13-16H2,2-5H3;6H,2-5H2,1H3/b20-11+,23-12+;
InChIKeyHXBAUEDXRPCZBN-BHMZCNRJSA-N
MW565.77 g/mol
LogP7.46
Rot. Bonds9

About N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane

N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane (PubChem CID 144956335) has the molecular formula C34H48FN3O3 and a molecular weight of 565.77 g/mol. Its IUPAC name is N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane.

Molecular Properties

Compound NameN-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane
PubChem CID144956335
Molecular FormulaC34H48FN3O3
Molecular Weight565.77 g/mol
Exact Mass565.37
IUPAC NameN-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane
SMILESC=C/C(=C\C=C(/C)OCCCN1CCCCC1)c1cc2c(C)c(N(C)C(C)=O)cnc2cc1F.CC1CCOCC1
InChIInChI=1S/C28H36FN3O2.C6H12O/c1-6-23(12-11-20(2)34-16-10-15-32-13-8-7-9-14-32)25-17-24-21(3)28(31(5)22(4)33)19-30-27(24)18-26(25)29;1-6-2-4-7-5-3-6/h6,11-12,17-19H,1,7-10,13-16H2,2-5H3;6H,2-5H2,1H3/b20-11+,23-12+;
InChIKeyHXBAUEDXRPCZBN-BHMZCNRJSA-N
XLogP7.46
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3'-cyclopropyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 166956244
N-(4-fluoro-3-methylphenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
CID 155520384
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
CID 59198226
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide
CID 90922855
N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
CID 155545153
3,4-dimethyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]quinoline
CID 145305813
N-[6-amino-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10457581
N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 170136595
3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
CID 66554680
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110096331

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane?
The IUPAC name of N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane (CID 144956335) is N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane.
What is the SMILES notation for N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane?
The canonical SMILES for N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane is C=C/C(=C\C=C(/C)OCCCN1CCCCC1)c1cc2c(C)c(N(C)C(C)=O)cnc2cc1F.CC1CCOCC1.
What is the InChIKey of N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane?
The InChIKey is HXBAUEDXRPCZBN-BHMZCNRJSA-N. The full InChI is InChI=1S/C28H36FN3O2.C6H12O/c1-6-23(12-11-20(2)34-16-10-15-32-13-8-7-9-14-32)25-17-24-21(3)28(31(5)22(4)33)19-30-27(24)18-26(25)29;1-6-2-4-7-5-3-6/h6,11-12,17-19H,1,7-10,13-16H2,2-5H3;6H,2-5H2,1H3/b20-11+,23-12+;.
What are the key properties of N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane?
N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane has a molecular weight of 565.77 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-4-methyl-6-[(3E,5E)-6-(3-piperidin-1-ylpropoxy)hepta-1,3,5-trien-3-yl]quinolin-3-yl]-N-methylacetamide;4-methyloxane is sourced from PubChem (CID 144956335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).