N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide

C26H32N4O3 — CID 23937219

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
SMILESCC1C(=O)Nc2cc(C(=O)NCc3cccc(CN)c3)ccc2N1C(=O)CCC1CCCC1
InChIInChI=1S/C26H32N4O3/c1-17-25(32)29-22-14-21(26(33)28-16-20-8-4-7-19(13-20)15-27)10-11-23(22)30(17)24(31)12-9-18-5-2-3-6-18/h4,7-8,10-11,13-14,17-18H,2-3,5-6,9,12,15-16,27H2,1H3,(H,28,33)(H,29,32)
InChIKeyANCIZLBLXCLHKZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.72
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide (PubChem CID 23937219) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
PubChem CID23937219
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
SMILESCC1C(=O)Nc2cc(C(=O)NCc3cccc(CN)c3)ccc2N1C(=O)CCC1CCCC1
InChIInChI=1S/C26H32N4O3/c1-17-25(32)29-22-14-21(26(33)28-16-20-8-4-7-19(13-20)15-27)10-11-23(22)30(17)24(31)12-9-18-5-2-3-6-18/h4,7-8,10-11,13-14,17-18H,2-3,5-6,9,12,15-16,27H2,1H3,(H,28,33)(H,29,32)
InChIKeyANCIZLBLXCLHKZ-UHFFFAOYSA-N
XLogP3.72
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
N-[[3-(aminomethyl)phenyl]methyl]-3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzamide
CID 23905336
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
(6aS)-N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726258
N-(3-amino-2,2-dimethylpropyl)-2-butan-2-yl-1-(cyclopropanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23903118
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751386
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
N-(cyclooctylmethyl)-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538097
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
3-[(4-cyclohexylbutanoylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 55878034

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide (CID 23937219) is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide is CC1C(=O)Nc2cc(C(=O)NCc3cccc(CN)c3)ccc2N1C(=O)CCC1CCCC1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide?
The InChIKey is ANCIZLBLXCLHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-25(32)29-22-14-21(26(33)28-16-20-8-4-7-19(13-20)15-27)10-11-23(22)30(17)24(31)12-9-18-5-2-3-6-18/h4,7-8,10-11,13-14,17-18H,2-3,5-6,9,12,15-16,27H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-cyclopentylpropanoyl)-2-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide is sourced from PubChem (CID 23937219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).