benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde

C24H30N2O4 — CID 159795655

IUPACbenzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESCC(C)CC(C=O)NC(=O)OCc1ccccc1.O=CN1CCCc2ccccc21
InChIInChI=1S/C14H19NO3.C10H11NO/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12;12-8-11-7-3-5-9-4-1-2-6-10(9)11/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17);1-2,4,6,8H,3,5,7H2
InChIKeyNJDGFZWTQXMLDO-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.12
Rot. Bonds7

About benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde

benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde (PubChem CID 159795655) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde.

Molecular Properties

Compound Namebenzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde
PubChem CID159795655
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namebenzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESCC(C)CC(C=O)NC(=O)OCc1ccccc1.O=CN1CCCc2ccccc21
InChIInChI=1S/C14H19NO3.C10H11NO/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12;12-8-11-7-3-5-9-4-1-2-6-10(9)11/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17);1-2,4,6,8H,3,5,7H2
InChIKeyNJDGFZWTQXMLDO-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 23531837
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
CID 71598105
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde?
The IUPAC name of benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde (CID 159795655) is benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde.
What is the SMILES notation for benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde?
The canonical SMILES for benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde is CC(C)CC(C=O)NC(=O)OCc1ccccc1.O=CN1CCCc2ccccc21.
What is the InChIKey of benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde?
The InChIKey is NJDGFZWTQXMLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C10H11NO/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12;12-8-11-7-3-5-9-4-1-2-6-10(9)11/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17);1-2,4,6,8H,3,5,7H2.
What are the key properties of benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde?
benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde has a molecular weight of 410.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methyl-1-oxopentan-2-yl)carbamate;3,4-dihydro-2H-quinoline-1-carbaldehyde is sourced from PubChem (CID 159795655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).