(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid

C17H24N4O2 — CID 174228482

IUPAC(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCCCCC[C@@H]1[C@H](N=[N+]=[N-])c2ccccc2N(CC)[C@@H]1C(=O)O
InChIInChI=1S/C17H24N4O2/c1-3-5-6-10-13-15(19-20-18)12-9-7-8-11-14(12)21(4-2)16(13)17(22)23/h7-9,11,13,15-16H,3-6,10H2,1-2H3,(H,22,23)/t13-,15-,16+/m1/s1
InChIKeySHRNNXNOPZGZHS-BMFZPTHFSA-N
MW316.41 g/mol
LogP4.53
Rot. Bonds7

About (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid

(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 174228482) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID174228482
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCCCCC[C@@H]1[C@H](N=[N+]=[N-])c2ccccc2N(CC)[C@@H]1C(=O)O
InChIInChI=1S/C17H24N4O2/c1-3-5-6-10-13-15(19-20-18)12-9-7-8-11-14(12)21(4-2)16(13)17(22)23/h7-9,11,13,15-16H,3-6,10H2,1-2H3,(H,22,23)/t13-,15-,16+/m1/s1
InChIKeySHRNNXNOPZGZHS-BMFZPTHFSA-N
XLogP4.53
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1-pentyl-2,3-dihydroindol-3-yl)acetic acid
CID 91464048
2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
CID 102192645
(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 139935287
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
1-ethyl-3-methyl-2H-benzimidazole-2-carboxylic acid
CID 175398935
(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
CID 10830956
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
(1R,2R,3S)-1-azido-3-phenyl-2,3-dihydro-1H-inden-2-ol
CID 135022263
decane;phthalic acid
CID 158763790
hexane;1-phenylethanone
CID 160797049
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 174228482) is (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid is CCCCC[C@@H]1[C@H](N=[N+]=[N-])c2ccccc2N(CC)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is SHRNNXNOPZGZHS-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-5-6-10-13-15(19-20-18)12-9-7-8-11-14(12)21(4-2)16(13)17(22)23/h7-9,11,13,15-16H,3-6,10H2,1-2H3,(H,22,23)/t13-,15-,16+/m1/s1.
What are the key properties of (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-azido-1-ethyl-3-pentyl-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 174228482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).