4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide

C36H44N4O4 — CID 153375939

IUPAC4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
SMILESCOc1cc2c(NCC3CCC(c4ccc(C(N)=O)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H44N4O4/c1-24-6-15-33(44-24)32-21-30(38-23-25-7-9-26(10-8-25)27-11-13-28(14-12-27)36(37)41)29-20-34(42-2)35(22-31(29)39-32)43-19-5-18-40-16-3-4-17-40/h6,11-15,20-22,25-26H,3-5,7-10,16-19,23H2,1-2H3,(H2,37,41)(H,38,39)
InChIKeyHWWMXTWYGQLISW-UHFFFAOYSA-N
MW596.77 g/mol
LogP7.16
Rot. Bonds12

About 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide

4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 153375939) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID153375939
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
SMILESCOc1cc2c(NCC3CCC(c4ccc(C(N)=O)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H44N4O4/c1-24-6-15-33(44-24)32-21-30(38-23-25-7-9-26(10-8-25)27-11-13-28(14-12-27)36(37)41)29-20-34(42-2)35(22-31(29)39-32)43-19-5-18-40-16-3-4-17-40/h6,11-15,20-22,25-26H,3-5,7-10,16-19,23H2,1-2H3,(H2,37,41)(H,38,39)
InChIKeyHWWMXTWYGQLISW-UHFFFAOYSA-N
XLogP7.16
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 142495336
6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
CID 118613725
N-hydroxy-4-[4-[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]piperidin-1-yl]benzamide
CID 142495365
N-benzyl-6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;6-methoxy-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine;2-[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]ethanol;6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
CID 158560820
2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-6-ol
CID 118607465
2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine
CID 118607327
N-(cyclopropylmethyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine;formic acid
CID 130345854
4-(2-ethylanilino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carboxamide
CID 22170196
N-(cyclobutylmethyl)-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine
CID 135185174
6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-4-one
CID 129246462
formic acid;8-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
CID 135155727
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide (CID 153375939) is 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide is COc1cc2c(NCC3CCC(c4ccc(C(N)=O)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is HWWMXTWYGQLISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-24-6-15-33(44-24)32-21-30(38-23-25-7-9-26(10-8-25)27-11-13-28(14-12-27)36(37)41)29-20-34(42-2)35(22-31(29)39-32)43-19-5-18-40-16-3-4-17-40/h6,11-15,20-22,25-26H,3-5,7-10,16-19,23H2,1-2H3,(H2,37,41)(H,38,39).
What are the key properties of 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide?
4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 596.77 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 153375939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).