tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate

C21H28N4O3 — CID 6585117

IUPACtert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H28N4O3/c1-6-14(2)18(24-20(27)28-21(3,4)5)19(26)25-23-13-15-9-10-17-16(12-15)8-7-11-22-17/h7-14,18H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,18+/m1/s1
InChIKeyZDNRVWRQTZBKBP-CQBWLUPDSA-N
MW384.48 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate (PubChem CID 6585117) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
PubChem CID6585117
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H28N4O3/c1-6-14(2)18(24-20(27)28-21(3,4)5)19(26)25-23-13-15-9-10-17-16(12-15)8-7-11-22-17/h7-14,18H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,18+/m1/s1
InChIKeyZDNRVWRQTZBKBP-CQBWLUPDSA-N
XLogP3.62
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
CID 51553758
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44664247
tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 4292722
2-quinolin-6-yloxy-N-[(E)-[3,4,5-tris(hydroxymethyl)phenyl]methylideneamino]propanamide
CID 146000177
tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
CID 6885080
N-[(2R,3R)-3-methyl-1-oxo-1-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 129439276
methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
CID 175059701
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44666494
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
tert-butyl N-[(2R)-1-[(2Z)-2-[(6-methoxyquinolin-2-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 92506828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate (CID 6585117) is tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1ccc2ncccc2c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is ZDNRVWRQTZBKBP-CQBWLUPDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-6-14(2)18(24-20(27)28-21(3,4)5)19(26)25-23-13-15-9-10-17-16(12-15)8-7-11-22-17/h7-14,18H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,18+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 6585117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).