4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol

C27H29ClN4O3 — CID 58476676

IUPAC4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol
SMILESOc1ccc(CN(CCNCOCNc2ccnc3cc(Cl)ccc23)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H29ClN4O3/c28-22-5-10-25-26(11-12-30-27(25)15-22)31-19-35-18-29-13-14-32(16-20-1-6-23(33)7-2-20)17-21-3-8-24(34)9-4-21/h1-12,15,29,33-34H,13-14,16-19H2,(H,30,31)
InChIKeyUUYSOJNPTBDRPO-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.93
Rot. Bonds12

About 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol

4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol (PubChem CID 58476676) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol
PubChem CID58476676
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol
SMILESOc1ccc(CN(CCNCOCNc2ccnc3cc(Cl)ccc23)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H29ClN4O3/c28-22-5-10-25-26(11-12-30-27(25)15-22)31-19-35-18-29-13-14-32(16-20-1-6-23(33)7-2-20)17-21-3-8-24(34)9-4-21/h1-12,15,29,33-34H,13-14,16-19H2,(H,30,31)
InChIKeyUUYSOJNPTBDRPO-UHFFFAOYSA-N
XLogP4.93
TPSA89.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol with MolForge

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Related Compounds

CID 11847300
CID 11847300
N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine
CID 11407085
N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine
CID 11997164
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493
N-(7-chloroquinolin-4-yl)-N',N'-bis(cyclopenta-2,4-dien-1-ylmethyl)ethane-1,2-diamine
CID 101126572
CID 11847142
CID 11847142
4-bromo-3-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]phenol
CID 162444660
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine
CID 155731585
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol?
The IUPAC name of 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol (CID 58476676) is 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol.
What is the SMILES notation for 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol?
The canonical SMILES for 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol is Oc1ccc(CN(CCNCOCNc2ccnc3cc(Cl)ccc23)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol?
The InChIKey is UUYSOJNPTBDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c28-22-5-10-25-26(11-12-30-27(25)15-22)31-19-35-18-29-13-14-32(16-20-1-6-23(33)7-2-20)17-21-3-8-24(34)9-4-21/h1-12,15,29,33-34H,13-14,16-19H2,(H,30,31).
What are the key properties of 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol?
4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol has a molecular weight of 493.01 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(7-chloroquinolin-4-yl)amino]methoxymethylamino]ethyl-[(4-hydroxyphenyl)methyl]amino]methyl]phenol is sourced from PubChem (CID 58476676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).