4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide

C27H33N3O2S — CID 58111630

IUPAC4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
SMILESCSCCCNCc1cnc2c(C)c(NC(=O)c3ccc(OCCC4CC4)cc3)ccc2c1
InChIInChI=1S/C27H33N3O2S/c1-19-25(11-8-23-16-21(18-29-26(19)23)17-28-13-3-15-33-2)30-27(31)22-6-9-24(10-7-22)32-14-12-20-4-5-20/h6-11,16,18,20,28H,3-5,12-15,17H2,1-2H3,(H,30,31)
InChIKeyAUAOJMPCURIVOP-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.82
Rot. Bonds12

About 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide

4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide (PubChem CID 58111630) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
PubChem CID58111630
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
SMILESCSCCCNCc1cnc2c(C)c(NC(=O)c3ccc(OCCC4CC4)cc3)ccc2c1
InChIInChI=1S/C27H33N3O2S/c1-19-25(11-8-23-16-21(18-29-26(19)23)17-28-13-3-15-33-2)30-27(31)22-6-9-24(10-7-22)32-14-12-20-4-5-20/h6-11,16,18,20,28H,3-5,12-15,17H2,1-2H3,(H,30,31)
InChIKeyAUAOJMPCURIVOP-UHFFFAOYSA-N
XLogP5.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111661
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
CID 58111639
4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
CID 58111701
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
N-[3-[[(2-methoxy-2-methylpropyl)amino]methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083323
N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 66726868
4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide
CID 58111668
N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083283

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide?
The IUPAC name of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide (CID 58111630) is 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide?
The canonical SMILES for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide is CSCCCNCc1cnc2c(C)c(NC(=O)c3ccc(OCCC4CC4)cc3)ccc2c1.
What is the InChIKey of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide?
The InChIKey is AUAOJMPCURIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-19-25(11-8-23-16-21(18-29-26(19)23)17-28-13-3-15-33-2)30-27(31)22-6-9-24(10-7-22)32-14-12-20-4-5-20/h6-11,16,18,20,28H,3-5,12-15,17H2,1-2H3,(H,30,31).
What are the key properties of 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide?
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide has a molecular weight of 463.65 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide is sourced from PubChem (CID 58111630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).