N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide

C25H25ClN2O6 — CID 58272929

IUPACN-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
SMILESO=CNc1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OC[C@@H](O)CO
InChIInChI=1S/C25H25ClN2O6/c26-21-9-19(4-3-16(21)8-17(31)7-15-1-2-15)34-24-5-6-27-22-11-25(33-13-18(32)12-29)23(28-14-30)10-20(22)24/h3-6,9-11,14-15,18,29,32H,1-2,7-8,12-13H2,(H,28,30)/t18-/m0/s1
InChIKeyUEQQKLFBKMIVAQ-SFHVURJKSA-N
MW484.94 g/mol
LogP3.89
Rot. Bonds12

About N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide

N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide (PubChem CID 58272929) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
PubChem CID58272929
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC NameN-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
SMILESO=CNc1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OC[C@@H](O)CO
InChIInChI=1S/C25H25ClN2O6/c26-21-9-19(4-3-16(21)8-17(31)7-15-1-2-15)34-24-5-6-27-22-11-25(33-13-18(32)12-29)23(28-14-30)10-20(22)24/h3-6,9-11,14-15,18,29,32H,1-2,7-8,12-13H2,(H,28,30)/t18-/m0/s1
InChIKeyUEQQKLFBKMIVAQ-SFHVURJKSA-N
XLogP3.89
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
N-[4-[4-(3-cyclopropyl-2-oxopropyl)-3-fluorophenoxy]-7-(pyridin-2-ylmethoxy)quinolin-6-yl]formamide
CID 58272524
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-(hydroxymethyl)quinoline-6-carboxamide;4-chloro-7-(hydroxymethyl)quinoline-6-carboxamide;1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylpropan-2-one;methane;hydroiodide
CID 161228347
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 158558615
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 158498126
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide?
The IUPAC name of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide (CID 58272929) is N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide.
What is the SMILES notation for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide?
The canonical SMILES for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide is O=CNc1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OC[C@@H](O)CO.
What is the InChIKey of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide?
The InChIKey is UEQQKLFBKMIVAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c26-21-9-19(4-3-16(21)8-17(31)7-15-1-2-15)34-24-5-6-27-22-11-25(33-13-18(32)12-29)23(28-14-30)10-20(22)24/h3-6,9-11,14-15,18,29,32H,1-2,7-8,12-13H2,(H,28,30)/t18-/m0/s1.
What are the key properties of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide?
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide has a molecular weight of 484.94 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide is sourced from PubChem (CID 58272929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).