4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide

C47H48Cl3IN4O8 — CID 161228347

IUPAC4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
SMILESC.I.NC(=O)c1cc2c(Cl)ccnc2cc1CO.NC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1CO.O=C(Cc1ccc(O)cc1Cl)CC1CC1
InChIInChI=1S/C23H21ClN2O4.C12H13ClO2.C11H9ClN2O2.CH4.HI/c24-20-10-17(4-3-14(20)8-16(28)7-13-1-2-13)30-22-5-6-26-21-9-15(12-27)18(23(25)29)11-19(21)22;13-12-7-10(14)4-3-9(12)6-11(15)5-8-1-2-8;12-9-1-2-14-10-3-6(5-15)7(11(13)16)4-8(9)10;;/h3-6,9-11,13,27H,1-2,7-8,12H2,(H2,25,29);3-4,7-8,14H,1-2,5-6H2;1-4,15H,5H2,(H2,13,16);1H4;1H
InChIKeyFFKQTRQNJPBULS-UHFFFAOYSA-N
MW1030.18 g/mol
LogP9.87
Rot. Bonds14

About 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide (PubChem CID 161228347) has the molecular formula C47H48Cl3IN4O8 and a molecular weight of 1030.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide.

Molecular Properties

Compound Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
PubChem CID161228347
Molecular FormulaC47H48Cl3IN4O8
Molecular Weight1030.18 g/mol
Exact Mass1028.16
IUPAC Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
SMILESC.I.NC(=O)c1cc2c(Cl)ccnc2cc1CO.NC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1CO.O=C(Cc1ccc(O)cc1Cl)CC1CC1
InChIInChI=1S/C23H21ClN2O4.C12H13ClO2.C11H9ClN2O2.CH4.HI/c24-20-10-17(4-3-14(20)8-16(28)7-13-1-2-13)30-22-5-6-26-21-9-15(12-27)18(23(25)29)11-19(21)22;13-12-7-10(14)4-3-9(12)6-11(15)5-8-1-2-8;12-9-1-2-14-10-3-6(5-15)7(11(13)16)4-8(9)10;;/h3-6,9-11,13,27H,1-2,7-8,12H2,(H2,25,29);3-4,7-8,14H,1-2,5-6H2;1-4,15H,5H2,(H2,13,16);1H4;1H
InChIKeyFFKQTRQNJPBULS-UHFFFAOYSA-N
XLogP9.87
TPSA216.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.18
LogP ≤ 59.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide with MolForge

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Related Compounds

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 58272663
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
CID 58272228
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
CID 58272929
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 58272202

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide?
The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide (CID 161228347) is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide.
What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide?
The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide is C.I.NC(=O)c1cc2c(Cl)ccnc2cc1CO.NC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1CO.O=C(Cc1ccc(O)cc1Cl)CC1CC1.
What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide?
The InChIKey is FFKQTRQNJPBULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4.C12H13ClO2.C11H9ClN2O2.CH4.HI/c24-20-10-17(4-3-14(20)8-16(28)7-13-1-2-13)30-22-5-6-26-21-9-15(12-27)18(23(25)29)11-19(21)22;13-12-7-10(14)4-3-9(12)6-11(15)5-8-1-2-8;12-9-1-2-14-10-3-6(5-15)7(11(13)16)4-8(9)10;;/h3-6,9-11,13,27H,1-2,7-8,12H2,(H2,25,29);3-4,7-8,14H,1-2,5-6H2;1-4,15H,5H2,(H2,13,16);1H4;1H.
What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide?
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide has a molecular weight of 1030.18 g/mol, XLogP of 9.87, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide is sourced from PubChem (CID 161228347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).