N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane

C37H49N3O3 — CID 142235056

IUPACN-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
SMILESCC.COc1cc2c(Oc3ccc(Nc4ccc(C(C)C)cc4)cc3)ccnc2cc1OCCCN1CC(C)CC(C)C1
InChIInChI=1S/C35H43N3O3.C2H6/c1-24(2)27-7-9-28(10-8-27)37-29-11-13-30(14-12-29)41-33-15-16-36-32-21-35(34(39-5)20-31(32)33)40-18-6-17-38-22-25(3)19-26(4)23-38;1-2/h7-16,20-21,24-26,37H,6,17-19,22-23H2,1-5H3;1-2H3
InChIKeyYKSPSZMQKJRLQV-UHFFFAOYSA-N
MW583.82 g/mol
LogP9.68
Rot. Bonds11

About N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane

N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane (PubChem CID 142235056) has the molecular formula C37H49N3O3 and a molecular weight of 583.82 g/mol. Its IUPAC name is N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane.

Molecular Properties

Compound NameN-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
PubChem CID142235056
Molecular FormulaC37H49N3O3
Molecular Weight583.82 g/mol
Exact Mass583.38
IUPAC NameN-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
SMILESCC.COc1cc2c(Oc3ccc(Nc4ccc(C(C)C)cc4)cc3)ccnc2cc1OCCCN1CC(C)CC(C)C1
InChIInChI=1S/C35H43N3O3.C2H6/c1-24(2)27-7-9-28(10-8-27)37-29-11-13-30(14-12-29)41-33-15-16-36-32-21-35(34(39-5)20-31(32)33)40-18-6-17-38-22-25(3)19-26(4)23-38;1-2/h7-16,20-21,24-26,37H,6,17-19,22-23H2,1-5H3;1-2H3
InChIKeyYKSPSZMQKJRLQV-UHFFFAOYSA-N
XLogP9.68
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 59.68
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

2-[2-[4-[2-chloro-4-(4-propan-2-ylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl-(2-hydroxyethyl)amino]ethanol
CID 142235213
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea
CID 10348434
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643
N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide
CID 129310808
1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022632
1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol
CID 69054348
N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide
CID 67073840
4-[3-fluoro-4-(4-propan-2-ylanilino)phenoxy]-6-methoxyquinolin-7-ol
CID 142235099
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
CID 23022657
1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
CID 23022649
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane?
The IUPAC name of N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane (CID 142235056) is N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane.
What is the SMILES notation for N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane?
The canonical SMILES for N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane is CC.COc1cc2c(Oc3ccc(Nc4ccc(C(C)C)cc4)cc3)ccnc2cc1OCCCN1CC(C)CC(C)C1.
What is the InChIKey of N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane?
The InChIKey is YKSPSZMQKJRLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3.C2H6/c1-24(2)27-7-9-28(10-8-27)37-29-11-13-30(14-12-29)41-33-15-16-36-32-21-35(34(39-5)20-31(32)33)40-18-6-17-38-22-25(3)19-26(4)23-38;1-2/h7-16,20-21,24-26,37H,6,17-19,22-23H2,1-5H3;1-2H3.
What are the key properties of N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane?
N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane has a molecular weight of 583.82 g/mol, XLogP of 9.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane is sourced from PubChem (CID 142235056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).