5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

C18H21N5O2 — CID 86591127

IUPAC5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(N)cccc2n1)C(=O)NCC#N
InChIInChI=1S/C18H21N5O2/c1-11(2)10-16(17(24)21-9-8-19)23-18(25)15-7-6-12-13(20)4-3-5-14(12)22-15/h3-7,11,16H,9-10,20H2,1-2H3,(H,21,24)(H,23,25)
InChIKeySSQQEDTWFQTNIE-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.60
Rot. Bonds6

About 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 86591127) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
PubChem CID86591127
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(N)cccc2n1)C(=O)NCC#N
InChIInChI=1S/C18H21N5O2/c1-11(2)10-16(17(24)21-9-8-19)23-18(25)15-7-6-12-13(20)4-3-5-14(12)22-15/h3-7,11,16H,9-10,20H2,1-2H3,(H,21,24)(H,23,25)
InChIKeySSQQEDTWFQTNIE-UHFFFAOYSA-N
XLogP1.60
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 87913020
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 86605303
4-amino-N-(4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63375215
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
(2S)-4-methyl-2-[(4-methylquinoline-2-carbonyl)amino]pentanoic acid
CID 154750746
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
N-(1-amino-4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63754723
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
CID 18186667
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
CID 87952895

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 86591127) is 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)CC(NC(=O)c1ccc2c(N)cccc2n1)C(=O)NCC#N.
What is the InChIKey of 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is SSQQEDTWFQTNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11(2)10-16(17(24)21-9-8-19)23-18(25)15-7-6-12-13(20)4-3-5-14(12)22-15/h3-7,11,16H,9-10,20H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 86591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).