[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol

C49H58ClN5O10 — CID 161450813

IUPAC[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol
SMILESCc1cc([N+](=O)[O-])ccc1O.Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(CO)cc23)c(C)c1.OCc1cc2c(Cl)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H30N2O4.C17H21ClN2O3.C7H7NO3/c1-18-4-5-23(19(2)14-18)31-24-6-7-26-22-16-25(20(17-28)15-21(22)24)30-11-3-8-27-9-12-29-13-10-27;18-15-2-3-19-16-11-17(13(12-21)10-14(15)16)23-7-1-4-20-5-8-22-9-6-20;1-5-4-6(8(10)11)2-3-7(5)9/h4-7,14-16,28H,3,8-13,17H2,1-2H3;2-3,10-11,21H,1,4-9,12H2;2-4,9H,1H3
InChIKeyWAMUSJDQJHLICJ-UHFFFAOYSA-N
MW912.48 g/mol
LogP8.33
Rot. Bonds15

About [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol

[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol (PubChem CID 161450813) has the molecular formula C49H58ClN5O10 and a molecular weight of 912.48 g/mol. Its IUPAC name is [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol.

Molecular Properties

Compound Name[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol
PubChem CID161450813
Molecular FormulaC49H58ClN5O10
Molecular Weight912.48 g/mol
Exact Mass911.39
IUPAC Name[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol
SMILESCc1cc([N+](=O)[O-])ccc1O.Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(CO)cc23)c(C)c1.OCc1cc2c(Cl)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H30N2O4.C17H21ClN2O3.C7H7NO3/c1-18-4-5-23(19(2)14-18)31-24-6-7-26-22-16-25(20(17-28)15-21(22)24)30-11-3-8-27-9-12-29-13-10-27;18-15-2-3-19-16-11-17(13(12-21)10-14(15)16)23-7-1-4-20-5-8-22-9-6-20;1-5-4-6(8(10)11)2-3-7(5)9/h4-7,14-16,28H,3,8-13,17H2,1-2H3;2-3,10-11,21H,1,4-9,12H2;2-4,9H,1H3
InChIKeyWAMUSJDQJHLICJ-UHFFFAOYSA-N
XLogP8.33
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.48
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-amino-2-fluorophenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;N-[3-fluoro-4-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxamide;[4-(2-fluoro-4-nitrophenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carbonyl chloride
CID 159498804
2-fluoro-3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-6-methylphenol
CID 54167934
dipotassium;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]aniline;10-(2-fluoro-4-nitrophenoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-ol;10-(2-fluoro-4-nitrophenoxy)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;10-(2-fluoro-4-nitrophenoxy)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;hydride;oxido formate;dihydrobromide
CID 163810875
2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone
CID 158028915
[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 63325103
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59864363
N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide
CID 58249350
1-benzyl-4-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]piperazine-2,5-dione
CID 11858370
4-chloro-7-methoxy-N-(3-morpholin-4-ylpropyl)quinoline-6-carboxamide
CID 22988091
2-[4-(3,4-dichlorophenoxy)-7-methoxyquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 139932135
3-benzyl-1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-hydroxyimidazol-2-one
CID 90926764

Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol?
The IUPAC name of [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol (CID 161450813) is [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol.
What is the SMILES notation for [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol?
The canonical SMILES for [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol is Cc1cc([N+](=O)[O-])ccc1O.Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(CO)cc23)c(C)c1.OCc1cc2c(Cl)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol?
The InChIKey is WAMUSJDQJHLICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C17H21ClN2O3.C7H7NO3/c1-18-4-5-23(19(2)14-18)31-24-6-7-26-22-16-25(20(17-28)15-21(22)24)30-11-3-8-27-9-12-29-13-10-27;18-15-2-3-19-16-11-17(13(12-21)10-14(15)16)23-7-1-4-20-5-8-22-9-6-20;1-5-4-6(8(10)11)2-3-7(5)9/h4-7,14-16,28H,3,8-13,17H2,1-2H3;2-3,10-11,21H,1,4-9,12H2;2-4,9H,1H3.
What are the key properties of [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol?
[4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol has a molecular weight of 912.48 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;[4-(2,4-dimethylphenoxy)-7-(3-morpholin-4-ylpropoxy)quinolin-6-yl]methanol;2-methyl-4-nitrophenol is sourced from PubChem (CID 161450813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).