N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane

C40H44ClN9O9 — CID 157159829

IUPACN,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
SMILESC1CCOC1.CCN(CC)CC.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H10N4O4.C8H7N3.C7H4ClNO4.C6H15N.C4H8O/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-2-7(4-9-3-1)8-5-10-6-11-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3;1-2-4-5-3-1/h1-10H;1-6H,(H,10,11);1-4H;4-6H2,1-3H3;1-4H2
InChIKeyAMFVUIYPOOYGPB-UHFFFAOYSA-N
MW830.30 g/mol
LogP8.85
Rot. Bonds9

About N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane

N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane (PubChem CID 157159829) has the molecular formula C40H44ClN9O9 and a molecular weight of 830.30 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane.

Molecular Properties

Compound NameN,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
PubChem CID157159829
Molecular FormulaC40H44ClN9O9
Molecular Weight830.30 g/mol
Exact Mass829.30
IUPAC NameN,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
SMILESC1CCOC1.CCN(CC)CC.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H10N4O4.C8H7N3.C7H4ClNO4.C6H15N.C4H8O/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-2-7(4-9-3-1)8-5-10-6-11-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3;1-2-4-5-3-1/h1-10H;1-6H,(H,10,11);1-4H;4-6H2,1-3H3;1-4H2
InChIKeyAMFVUIYPOOYGPB-UHFFFAOYSA-N
XLogP8.85
TPSA223.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.30
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane 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

2-[1-(1-(4-Nitrophenyl)oxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 18332639
(4-Nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 70132927
[4-(2-pyridin-4-yloxyethyl)phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-(2-pyridin-4-yloxyethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate;[4-(2-pyridin-4-yloxyethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 87883004
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 157051989
sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole
CID 157209483
dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine
CID 157209622
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
CID 157347239
morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157414561
5-(3-nitrophenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate;pyridine
CID 157537342
N,N-diethyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamide;N-ethylethanamine;phenyl 4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxylate
CID 157602794
1-ethylpiperidine;N-methyl-4-phenyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157819839
diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
CID 158289128

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane?
The IUPAC name of N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane (CID 157159829) is N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane.
What is the SMILES notation for N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane?
The canonical SMILES for N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane is C1CCOC1.CCN(CC)CC.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1.
What is the InChIKey of N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane?
The InChIKey is AMFVUIYPOOYGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4.C8H7N3.C7H4ClNO4.C6H15N.C4H8O/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-2-7(4-9-3-1)8-5-10-6-11-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3;1-2-4-5-3-1/h1-10H;1-6H,(H,10,11);1-4H;4-6H2,1-3H3;1-4H2.
What are the key properties of N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane?
N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane has a molecular weight of 830.30 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane is sourced from PubChem (CID 157159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).