N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide

C21H31N3O2 — CID 167760325

IUPACN-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide
SMILESC=CCCCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)N(C)CCC2)C(C)C
InChIInChI=1S/C21H31N3O2/c1-5-6-7-10-19(25)23-20(15(2)3)21(26)22-17-12-11-16-9-8-13-24(4)18(16)14-17/h5,11-12,14-15,20H,1,6-10,13H2,2-4H3,(H,22,26)(H,23,25)/t20-/m0/s1
InChIKeyRBDJFJCFNWPLHC-FQEVSTJZSA-N
MW357.50 g/mol
LogP3.50
Rot. Bonds8

About N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide

N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide (PubChem CID 167760325) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide
PubChem CID167760325
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide
SMILESC=CCCCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)N(C)CCC2)C(C)C
InChIInChI=1S/C21H31N3O2/c1-5-6-7-10-19(25)23-20(15(2)3)21(26)22-17-12-11-16-9-8-13-24(4)18(16)14-17/h5,11-12,14-15,20H,1,6-10,13H2,2-4H3,(H,22,26)(H,23,25)/t20-/m0/s1
InChIKeyRBDJFJCFNWPLHC-FQEVSTJZSA-N
XLogP3.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-4-oxobutanoate
CID 110729112
N-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 47056403
N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)cyclobutanecarboxamide
CID 110729129
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
1-cyclopentyl-3-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 110748659
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2R)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 99587635
2-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]propanamide
CID 175745823
1-(3-hydroxybutyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111336905
N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]nonanamide
CID 42703790
2,2,2-trifluoro-N-(1-methyl-2,3-dihydroindol-6-yl)acetamide
CID 153408429
3-(2-methoxyphenyl)-N-(1-methyl-2,3-dihydroindol-6-yl)propanamide
CID 110729242

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide (CID 167760325) is N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide is C=CCCCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)N(C)CCC2)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide?
The InChIKey is RBDJFJCFNWPLHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-5-6-7-10-19(25)23-20(15(2)3)21(26)22-17-12-11-16-9-8-13-24(4)18(16)14-17/h5,11-12,14-15,20H,1,6-10,13H2,2-4H3,(H,22,26)(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide?
N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide has a molecular weight of 357.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-1-oxobutan-2-yl]hex-5-enamide is sourced from PubChem (CID 167760325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).