1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C21H30N4O3 — CID 135122058

IUPAC1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
SMILESCOc1cc(NC(C)CCCNC(=O)N[C@H]2CC[C@@H](O)C2)c2ncccc2c1
InChIInChI=1S/C21H30N4O3/c1-14(5-3-10-23-21(27)25-16-7-8-17(26)12-16)24-19-13-18(28-2)11-15-6-4-9-22-20(15)19/h4,6,9,11,13-14,16-17,24,26H,3,5,7-8,10,12H2,1-2H3,(H2,23,25,27)/t14?,16-,17+/m0/s1
InChIKeyBZOQKOKWLRSUGH-MWSTZMHHSA-N
MW386.50 g/mol
LogP3.04
Rot. Bonds8

About 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 135122058) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
PubChem CID135122058
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
SMILESCOc1cc(NC(C)CCCNC(=O)N[C@H]2CC[C@@H](O)C2)c2ncccc2c1
InChIInChI=1S/C21H30N4O3/c1-14(5-3-10-23-21(27)25-16-7-8-17(26)12-16)24-19-13-18(28-2)11-15-6-4-9-22-20(15)19/h4,6,9,11,13-14,16-17,24,26H,3,5,7-8,10,12H2,1-2H3,(H2,23,25,27)/t14?,16-,17+/m0/s1
InChIKeyBZOQKOKWLRSUGH-MWSTZMHHSA-N
XLogP3.04
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122120
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122121
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
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The IUPAC name of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 135122058) is 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The canonical SMILES for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCNC(=O)N[C@H]2CC[C@@H](O)C2)c2ncccc2c1.
What is the InChIKey of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The InChIKey is BZOQKOKWLRSUGH-MWSTZMHHSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(5-3-10-23-21(27)25-16-7-8-17(26)12-16)24-19-13-18(28-2)11-15-6-4-9-22-20(15)19/h4,6,9,11,13-14,16-17,24,26H,3,5,7-8,10,12H2,1-2H3,(H2,23,25,27)/t14?,16-,17+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 386.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 135122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).