2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide

C22H28N4O3 — CID 97261431

IUPAC2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide
SMILESCc1c(N[C@H](C)C(C)C)cccc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H28N4O3/c1-13(2)15(4)24-20-7-5-6-19(14(20)3)22(27)25-17-8-9-21-16(10-17)11-18(12-23-21)26(28)29/h5-7,11-13,15,17,24H,8-10H2,1-4H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyTWTKKOZLBUIZES-WBVHZDCISA-N
MW396.49 g/mol
LogP4.04
Rot. Bonds6

About 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide

2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide (PubChem CID 97261431) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide
PubChem CID97261431
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide
SMILESCc1c(N[C@H](C)C(C)C)cccc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H28N4O3/c1-13(2)15(4)24-20-7-5-6-19(14(20)3)22(27)25-17-8-9-21-16(10-17)11-18(12-23-21)26(28)29/h5-7,11-13,15,17,24H,8-10H2,1-4H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyTWTKKOZLBUIZES-WBVHZDCISA-N
XLogP4.04
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide
CID 97342276
4-methoxy-2-(methoxymethyl)-5-methyl-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 97341998
2-methyl-3-(3-methylbutan-2-ylamino)-N-(2-methylpiperidin-4-yl)benzamide
CID 120602087
6-methyl-3-nitro-5,6,7,8-tetrahydroquinoline
CID 15462861
N-(3-aminobutyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119497813
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 119615851
N-cycloheptyl-2-(propan-2-ylamino)benzamide
CID 63107657
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
2-methyl-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 10199216
N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
N-cyclopropyl-2-[[2-(5-nitro-2,3-dihydroindol-1-yl)acetyl]amino]benzamide
CID 17411352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide?
The IUPAC name of 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide (CID 97261431) is 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide.
What is the SMILES notation for 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide?
The canonical SMILES for 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide is Cc1c(N[C@H](C)C(C)C)cccc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide?
The InChIKey is TWTKKOZLBUIZES-WBVHZDCISA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13(2)15(4)24-20-7-5-6-19(14(20)3)22(27)25-17-8-9-21-16(10-17)11-18(12-23-21)26(28)29/h5-7,11-13,15,17,24H,8-10H2,1-4H3,(H,25,27)/t15-,17+/m1/s1.
What are the key properties of 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide?
2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide is sourced from PubChem (CID 97261431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).