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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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).