1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate

C42H60N4O7 — CID 158030931

IUPAC1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate
SMILESCCOC(=O)C=O.CCOC(=O)CN1CC(CC(=O)CCCc2ccc3c(n2)CCCC3)C1.O=C(CCCc1ccc2c(n1)CCCC2)CC1CNC1
InChIInChI=1S/C21H30N2O3.C17H24N2O.C4H6O3/c1-2-26-21(25)15-23-13-16(14-23)12-19(24)8-5-7-18-11-10-17-6-3-4-9-20(17)22-18;20-16(10-13-11-18-12-13)6-3-5-15-9-8-14-4-1-2-7-17(14)19-15;1-2-7-4(6)3-5/h10-11,16H,2-9,12-15H2,1H3;8-9,13,18H,1-7,10-12H2;3H,2H2,1H3
InChIKeyFHDZUEBFVWALAD-UHFFFAOYSA-N
MW732.96 g/mol
LogP4.95
Rot. Bonds17

About 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate

1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate (PubChem CID 158030931) has the molecular formula C42H60N4O7 and a molecular weight of 732.96 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate.

Molecular Properties

Compound Name1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate
PubChem CID158030931
Molecular FormulaC42H60N4O7
Molecular Weight732.96 g/mol
Exact Mass732.45
IUPAC Name1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate
SMILESCCOC(=O)C=O.CCOC(=O)CN1CC(CC(=O)CCCc2ccc3c(n2)CCCC3)C1.O=C(CCCc1ccc2c(n1)CCCC2)CC1CNC1
InChIInChI=1S/C21H30N2O3.C17H24N2O.C4H6O3/c1-2-26-21(25)15-23-13-16(14-23)12-19(24)8-5-7-18-11-10-17-6-3-4-9-20(17)22-18;20-16(10-13-11-18-12-13)6-3-5-15-9-8-14-4-1-2-7-17(14)19-15;1-2-7-4(6)3-5/h10-11,16H,2-9,12-15H2,1H3;8-9,13,18H,1-7,10-12H2;3H,2H2,1H3
InChIKeyFHDZUEBFVWALAD-UHFFFAOYSA-N
XLogP4.95
TPSA144.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate 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

1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one
CID 158030932
ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate
CID 158485440
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
CID 158081420
ethyl (2S)-2-[[(2S,3S)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
CID 159734899
ethyl 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]acetate
CID 97053910
ethyl 2-(azetidin-3-yl)acetate;formic acid
CID 70080639
sodium;2-aminopyridine-3-carbaldehyde;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentyl)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate;methane;pyrrolidine;hydroxide
CID 157200663
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 58331055
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid
CID 161123403
2-(3,3-difluoro-7-methoxyheptyl)-5,6,7,8-tetrahydroquinoline
CID 158440879

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate?
The IUPAC name of 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate (CID 158030931) is 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate.
What is the SMILES notation for 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate?
The canonical SMILES for 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate is CCOC(=O)C=O.CCOC(=O)CN1CC(CC(=O)CCCc2ccc3c(n2)CCCC3)C1.O=C(CCCc1ccc2c(n1)CCCC2)CC1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate?
The InChIKey is FHDZUEBFVWALAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C17H24N2O.C4H6O3/c1-2-26-21(25)15-23-13-16(14-23)12-19(24)8-5-7-18-11-10-17-6-3-4-9-20(17)22-18;20-16(10-13-11-18-12-13)6-3-5-15-9-8-14-4-1-2-7-17(14)19-15;1-2-7-4(6)3-5/h10-11,16H,2-9,12-15H2,1H3;8-9,13,18H,1-7,10-12H2;3H,2H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate?
1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate has a molecular weight of 732.96 g/mol, XLogP of 4.95, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one;ethyl 2-oxoacetate;ethyl 2-[3-[2-oxo-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]azetidin-1-yl]acetate is sourced from PubChem (CID 158030931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).