1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea

C25H29ClN4O4 — CID 44529654

IUPAC1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCN(CCCOc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C25H29ClN4O4/c1-32-23-7-5-18(15-24(23)33-2)28-25(31)29-19-9-12-30(16-19)11-3-13-34-22-8-10-27-21-14-17(26)4-6-20(21)22/h4-8,10,14-15,19H,3,9,11-13,16H2,1-2H3,(H2,28,29,31)
InChIKeyDAABLWCJYWKJAG-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.57
Rot. Bonds9

About 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea

1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 44529654) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID44529654
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCN(CCCOc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C25H29ClN4O4/c1-32-23-7-5-18(15-24(23)33-2)28-25(31)29-19-9-12-30(16-19)11-3-13-34-22-8-10-27-21-14-17(26)4-6-20(21)22/h4-8,10,14-15,19H,3,9,11-13,16H2,1-2H3,(H2,28,29,31)
InChIKeyDAABLWCJYWKJAG-UHFFFAOYSA-N
XLogP4.57
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022831
1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022632
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide
CID 24864513
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide
CID 127053158
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770603
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58738951
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea (CID 44529654) is 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NC2CCN(CCCOc3ccnc4cc(Cl)ccc34)C2)cc1OC.
What is the InChIKey of 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is DAABLWCJYWKJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-32-23-7-5-18(15-24(23)33-2)28-25(31)29-19-9-12-30(16-19)11-3-13-34-22-8-10-27-21-14-17(26)4-6-20(21)22/h4-8,10,14-15,19H,3,9,11-13,16H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea?
1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 484.98 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(7-chloroquinolin-4-yl)oxypropyl]pyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 44529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).