1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

C22H32N6O4 — CID 135122121

IUPAC1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
SMILESCOc1cc(NC(C)CCCNC(=O)NNC(=O)NC2(CO)CCC2)c2ncccc2c1
InChIInChI=1S/C22H32N6O4/c1-15(25-18-13-17(32-2)12-16-7-4-10-23-19(16)18)6-3-11-24-20(30)27-28-21(31)26-22(14-29)8-5-9-22/h4,7,10,12-13,15,25,29H,3,5-6,8-9,11,14H2,1-2H3,(H2,24,27,30)(H2,26,28,31)
InChIKeySRIMSTWLCIRGAO-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.25
Rot. Bonds9

About 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (PubChem CID 135122121) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
PubChem CID135122121
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
SMILESCOc1cc(NC(C)CCCNC(=O)NNC(=O)NC2(CO)CCC2)c2ncccc2c1
InChIInChI=1S/C22H32N6O4/c1-15(25-18-13-17(32-2)12-16-7-4-10-23-19(16)18)6-3-11-24-20(30)27-28-21(31)26-22(14-29)8-5-9-22/h4,7,10,12-13,15,25,29H,3,5-6,8-9,11,14H2,1-2H3,(H2,24,27,30)(H2,26,28,31)
InChIKeySRIMSTWLCIRGAO-UHFFFAOYSA-N
XLogP2.25
TPSA136.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561
1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122120
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 135122058
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
N-heptan-2-yl-6-methoxyquinolin-8-amine
CID 70828579
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 71593216

Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?
The IUPAC name of 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (CID 135122121) is 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.
What is the SMILES notation for 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?
The canonical SMILES for 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is COc1cc(NC(C)CCCNC(=O)NNC(=O)NC2(CO)CCC2)c2ncccc2c1.
What is the InChIKey of 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?
The InChIKey is SRIMSTWLCIRGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-15(25-18-13-17(32-2)12-16-7-4-10-23-19(16)18)6-3-11-24-20(30)27-28-21(31)26-22(14-29)8-5-9-22/h4,7,10,12-13,15,25,29H,3,5-6,8-9,11,14H2,1-2H3,(H2,24,27,30)(H2,26,28,31).
What are the key properties of 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea has a molecular weight of 444.54 g/mol, XLogP of 2.25, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is sourced from PubChem (CID 135122121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).