tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde

C33H35N7O5 — CID 158562746

IUPACtert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde
SMILES[C-]#[N+]c1ccc2ncc(=O)n(CC=O)c2c1.[C-]#[N+]c1ccc2ncc(=O)n(CCN3CCC(CC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C22H28N4O3.C11H7N3O2/c1-22(2,3)29-21(28)13-16-7-9-25(10-8-16)11-12-26-19-14-17(23-4)5-6-18(19)24-15-20(26)27;1-12-8-2-3-9-10(6-8)14(4-5-15)11(16)7-13-9/h5-6,14-16H,7-13H2,1-3H3;2-3,5-7H,4H2
InChIKeyHRBWXZNJSYPKGW-UHFFFAOYSA-N
MW609.69 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde

tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde (PubChem CID 158562746) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde
PubChem CID158562746
Molecular FormulaC33H35N7O5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Nametert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde
SMILES[C-]#[N+]c1ccc2ncc(=O)n(CC=O)c2c1.[C-]#[N+]c1ccc2ncc(=O)n(CCN3CCC(CC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C22H28N4O3.C11H7N3O2/c1-22(2,3)29-21(28)13-16-7-9-25(10-8-16)11-12-26-19-14-17(23-4)5-6-18(19)24-15-20(26)27;1-12-8-2-3-9-10(6-8)14(4-5-15)11(16)7-13-9/h5-6,14-16H,7-13H2,1-3H3;2-3,5-7H,4H2
InChIKeyHRBWXZNJSYPKGW-UHFFFAOYSA-N
XLogP4.54
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde 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

tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
CID 161219603
[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl] N-tert-butylcarbamate
CID 123961295
1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde
CID 158722312
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one
CID 59397978
tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,4S)-3-hydroxy-1-[2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methyl-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
CID 158466849
tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86642274
[1-[2-(6,7-difluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl] N-tert-butylcarbamate
CID 123229607
tert-butyl N-[(3S,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 68993144
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde
CID 161276124
tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
CID 158514756
tert-butyl-[1-[2-(6-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66773432
tert-butyl N-[1-[2-(7-cyano-2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 130201475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde?
The IUPAC name of tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde (CID 158562746) is tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde.
What is the SMILES notation for tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde?
The canonical SMILES for tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde is [C-]#[N+]c1ccc2ncc(=O)n(CC=O)c2c1.[C-]#[N+]c1ccc2ncc(=O)n(CCN3CCC(CC(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde?
The InChIKey is HRBWXZNJSYPKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C11H7N3O2/c1-22(2,3)29-21(28)13-16-7-9-25(10-8-16)11-12-26-19-14-17(23-4)5-6-18(19)24-15-20(26)27;1-12-8-2-3-9-10(6-8)14(4-5-15)11(16)7-13-9/h5-6,14-16H,7-13H2,1-3H3;2-3,5-7H,4H2.
What are the key properties of tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde?
tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde has a molecular weight of 609.69 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde is sourced from PubChem (CID 158562746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).