2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

C30H42N4O3 — CID 129270508

IUPAC2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(N(C)C3CCN(C)CC3)cc(-c3cc(C)oc3C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H42N4O3/c1-21-17-24(22(2)37-21)26-19-28(33(4)23-9-14-32(3)15-10-23)25-18-29(35-5)30(20-27(25)31-26)36-16-8-13-34-11-6-7-12-34/h17-20,23H,6-16H2,1-5H3
InChIKeyJIFJKYBVUSBMSJ-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.52
Rot. Bonds9

About 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 129270508) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID129270508
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(N(C)C3CCN(C)CC3)cc(-c3cc(C)oc3C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H42N4O3/c1-21-17-24(22(2)37-21)26-19-28(33(4)23-9-14-32(3)15-10-23)25-18-29(35-5)30(20-27(25)31-26)36-16-8-13-34-11-6-7-12-34/h17-20,23H,6-16H2,1-5H3
InChIKeyJIFJKYBVUSBMSJ-UHFFFAOYSA-N
XLogP5.52
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-6-methoxy-N-methyl-2-phenyl-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 159601354
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
6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
CID 177378118
6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
CID 118613725
2-[(1-cyclohexylpiperidin-4-yl)methyl]-9-methoxy-5-(5-methylfuran-2-yl)-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine;5-(2,5-dimethylfuran-3-yl)-9-methoxy-2-[(1-methylpiperidin-4-yl)methyl]-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine;1-[4-[[9-methoxy-5-(5-methylfuran-2-yl)-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-2-yl]methyl]piperidin-1-yl]ethanone
CID 159105831
8-methoxy-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
CID 135155664
9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
CID 135155398
(1S,3S)-8-methoxy-1,3-dimethyl-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]quinolin-4-amine
CID 135185166
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
N-cyclobutyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine
CID 175854650
6-methoxy-2-N,2-N-dimethyl-4-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 164704339
2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine
CID 138601774

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 129270508) is 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3cc(C)oc3C)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is JIFJKYBVUSBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-21-17-24(22(2)37-21)26-19-28(33(4)23-9-14-32(3)15-10-23)25-18-29(35-5)30(20-27(25)31-26)36-16-8-13-34-11-6-7-12-34/h17-20,23H,6-16H2,1-5H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 506.69 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 129270508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).