1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

C26H32N4O3 — CID 58770607

IUPAC1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCOCCOc1ccc2c(N3CCC(NC(=O)Nc4ccc(C(C)C)cc4)C3)ccnc2c1
InChIInChI=1S/C26H32N4O3/c1-18(2)19-4-6-20(7-5-19)28-26(31)29-21-11-13-30(17-21)25-10-12-27-24-16-22(8-9-23(24)25)33-15-14-32-3/h4-10,12,16,18,21H,11,13-15,17H2,1-3H3,(H2,28,29,31)
InChIKeyBSMKTIUQKADZQC-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.78
Rot. Bonds8

About 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 58770607) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID58770607
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCOCCOc1ccc2c(N3CCC(NC(=O)Nc4ccc(C(C)C)cc4)C3)ccnc2c1
InChIInChI=1S/C26H32N4O3/c1-18(2)19-4-6-20(7-5-19)28-26(31)29-21-11-13-30(17-21)25-10-12-27-24-16-22(8-9-23(24)25)33-15-14-32-3/h4-10,12,16,18,21H,11,13-15,17H2,1-3H3,(H2,28,29,31)
InChIKeyBSMKTIUQKADZQC-UHFFFAOYSA-N
XLogP4.78
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770603
1-cycloheptyl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47033897
1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea
CID 44525916
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 44526011
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
methane;1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-b]pyridin-4-ylpyrrolidin-3-yl)urea;1-(4-propan-2-ylphenyl)-3-(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl)urea;(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) N-(6-cyclobutyloxy-3-pyridinyl)carbamate;(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) N-(4-phenoxyphenyl)carbamate;(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) N-(4-propan-2-ylphenyl)carbamate
CID 159820908
1-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 121318776
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
4-chloro-7-(2-methoxyethoxy)quinoline
CID 22265262
1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
CID 25030083

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 58770607) is 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is COCCOc1ccc2c(N3CCC(NC(=O)Nc4ccc(C(C)C)cc4)C3)ccnc2c1.
What is the InChIKey of 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is BSMKTIUQKADZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18(2)19-4-6-20(7-5-19)28-26(31)29-21-11-13-30(17-21)25-10-12-27-24-16-22(8-9-23(24)25)33-15-14-32-3/h4-10,12,16,18,21H,11,13-15,17H2,1-3H3,(H2,28,29,31).
What are the key properties of 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 448.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 58770607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).