6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

C31H35N7O3 — CID 58064135

IUPAC6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCN(C)C(=O)c1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C31H35N7O3/c1-34(2)30(39)24-12-11-22-23(33-24)8-6-9-25(22)37-17-15-36(16-18-37)14-13-21-7-5-10-26-29(21)41-19-27-28(31(40)35(3)4)32-20-38(26)27/h5-12,20H,13-19H2,1-4H3
InChIKeyWWCNHEDPHXHYAH-UHFFFAOYSA-N
MW553.67 g/mol
LogP3.08
Rot. Bonds6

About 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 58064135) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

Compound Name6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
PubChem CID58064135
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCN(C)C(=O)c1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1
InChIInChI=1S/C31H35N7O3/c1-34(2)30(39)24-12-11-22-23(33-24)8-6-9-25(22)37-17-15-36(16-18-37)14-13-21-7-5-10-26-29(21)41-19-27-28(31(40)35(3)4)32-20-38(26)27/h5-12,20H,13-19H2,1-4H3
InChIKeyWWCNHEDPHXHYAH-UHFFFAOYSA-N
XLogP3.08
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064227
azetidin-1-yl-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanone
CID 46899638
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-N-propan-2-yl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide;dihydrochloride
CID 46900781
N-cyclopentyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide;dihydrochloride
CID 46900957
1-cyclopropyl-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]methanimine
CID 76683078
(E)-3-(dimethylamino)-1-[6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]but-2-en-1-one
CID 66684207
1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethanone
CID 58064299
N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4,5-dihydroimidazo[1,5-a]quinoline-3-carboxamide
CID 58064297
N-methyl-6-[1-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propan-2-yl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 58064147
6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
CID 66684910
7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
CID 66685009
N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]imidazo[1,5-a]quinoline-3-carboxamide;dihydrochloride
CID 66682679

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The IUPAC name of 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 58064135) is 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.
What is the SMILES notation for 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The canonical SMILES for 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is CN(C)C(=O)c1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1.
What is the InChIKey of 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is WWCNHEDPHXHYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-34(2)30(39)24-12-11-22-23(33-24)8-6-9-25(22)37-17-15-36(16-18-37)14-13-21-7-5-10-26-29(21)41-19-27-28(31(40)35(3)4)32-20-38(26)27/h5-12,20H,13-19H2,1-4H3.
What are the key properties of 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(dimethylcarbamoyl)quinolin-5-yl]piperazin-1-yl]ethyl]-N,N-dimethyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 58064135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).