N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide

C28H27N3O4S — CID 28953692

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
SMILESCSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(N3CCCC3)nc2c1
InChIInChI=1S/C28H27N3O4S/c1-36-22-8-7-20-14-21(27(29-23(20)15-22)30-10-2-3-11-30)17-31(28(32)25-5-4-12-33-25)16-19-6-9-24-26(13-19)35-18-34-24/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyZIQMDMTWGBKTRY-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.72
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide (PubChem CID 28953692) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
PubChem CID28953692
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
SMILESCSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(N3CCCC3)nc2c1
InChIInChI=1S/C28H27N3O4S/c1-36-22-8-7-20-14-21(27(29-23(20)15-22)30-10-2-3-11-30)17-31(28(32)25-5-4-12-33-25)16-19-6-9-24-26(13-19)35-18-34-24/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyZIQMDMTWGBKTRY-UHFFFAOYSA-N
XLogP5.72
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 26341794
N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 45251199
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide
CID 28641198
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide
CID 45245588
N-[[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
CID 26282437
N-[(7-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 29085464
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide
CID 42466505
N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45197514
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
CID 45209701
N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
CID 118756720
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-[(2-morpholin-4-yl-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]propanamide
CID 45235747
1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium
CID 8748214

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide (CID 28953692) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide is CSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(N3CCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide?
The InChIKey is ZIQMDMTWGBKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-36-22-8-7-20-14-21(27(29-23(20)15-22)30-10-2-3-11-30)17-31(28(32)25-5-4-12-33-25)16-19-6-9-24-26(13-19)35-18-34-24/h4-9,12-15H,2-3,10-11,16-18H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 28953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).