8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide

C21H18ClN3O2 — CID 169058729

IUPAC8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1cc2c(Cl)cccn2c1
InChIInChI=1S/C21H18ClN3O2/c1-13(17-11-23-20(26)16-7-4-3-6-15(16)17)24(2)21(27)14-10-19-18(22)8-5-9-25(19)12-14/h3-13H,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyUGXXRQBFZMCPFS-CYBMUJFWSA-N
MW379.85 g/mol
LogP4.27
Rot. Bonds3

About 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide

8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide (PubChem CID 169058729) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
PubChem CID169058729
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1cc2c(Cl)cccn2c1
InChIInChI=1S/C21H18ClN3O2/c1-13(17-11-23-20(26)16-7-4-3-6-15(16)17)24(2)21(27)14-10-19-18(22)8-5-9-25(19)12-14/h3-13H,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyUGXXRQBFZMCPFS-CYBMUJFWSA-N
XLogP4.27
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169059055
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
8-chloro-N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169278995
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169279182
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide?
The IUPAC name of 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide (CID 169058729) is 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide.
What is the SMILES notation for 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide?
The canonical SMILES for 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide is C[C@H](c1c[nH]c(=O)c2ccccc12)N(C)C(=O)c1cc2c(Cl)cccn2c1.
What is the InChIKey of 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide?
The InChIKey is UGXXRQBFZMCPFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13(17-11-23-20(26)16-7-4-3-6-15(16)17)24(2)21(27)14-10-19-18(22)8-5-9-25(19)12-14/h3-13H,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide?
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide is sourced from PubChem (CID 169058729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).