bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid

C50H59F2N11O7+2 — CID 161252402

IUPACbis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid
SMILESCCCCNC(=O)OC(C)(C)C.CCCCNC(=O)OC(C)(C)C.NC(=O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12.O=C(O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H10FN5O.C16H9FN4O2.2C9H19NO2/c17-10-4-1-8(2-5-10)16-19-7-9-3-6-11-13(12(9)20-16)21-22-14(11)15(18)23;17-10-4-1-8(2-5-10)15-18-7-9-3-6-11-13(12(9)19-15)20-21-14(11)16(22)23;2*1-5-6-7-10-8(11)12-9(2,3)4/h1-2,4-5,7H,3,6H2,(H-,18,23);1-2,4-5,7H,3,6H2;2*5-7H2,1-4H3,(H,10,11)/p+2
InChIKeyUNDABEZJRKRGBU-UHFFFAOYSA-P
MW964.09 g/mol
LogP8.30
Rot. Bonds10

About bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid

bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid (PubChem CID 161252402) has the molecular formula C50H59F2N11O7+2 and a molecular weight of 964.09 g/mol. Its IUPAC name is bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid.

Molecular Properties

Compound Namebis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid
PubChem CID161252402
Molecular FormulaC50H59F2N11O7+2
Molecular Weight964.09 g/mol
Exact Mass963.46
IUPAC Namebis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid
SMILESCCCCNC(=O)OC(C)(C)C.CCCCNC(=O)OC(C)(C)C.NC(=O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12.O=C(O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H10FN5O.C16H9FN4O2.2C9H19NO2/c17-10-4-1-8(2-5-10)16-19-7-9-3-6-11-13(12(9)20-16)21-22-14(11)15(18)23;17-10-4-1-8(2-5-10)15-18-7-9-3-6-11-13(12(9)19-15)20-21-14(11)16(22)23;2*1-5-6-7-10-8(11)12-9(2,3)4/h1-2,4-5,7H,3,6H2,(H-,18,23);1-2,4-5,7H,3,6H2;2*5-7H2,1-4H3,(H,10,11)/p+2
InChIKeyUNDABEZJRKRGBU-UHFFFAOYSA-P
XLogP8.30
TPSA261.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.09
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid 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-[2-(4-aminophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
CID 24930251
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate
CID 172563788
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
tert-butyl N-[2-[[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 54185529
N-butyl-2-[2-(4-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]oxyacetamide
CID 95922975
tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 58777640
ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937944

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid?
The IUPAC name of bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid (CID 161252402) is bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid.
What is the SMILES notation for bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid?
The canonical SMILES for bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid is CCCCNC(=O)OC(C)(C)C.CCCCNC(=O)OC(C)(C)C.NC(=O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12.O=C(O)C1=[N+]=NC2=C1CCc1cnc(-c3ccc(F)cc3)nc12.
What is the InChIKey of bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid?
The InChIKey is UNDABEZJRKRGBU-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H10FN5O.C16H9FN4O2.2C9H19NO2/c17-10-4-1-8(2-5-10)16-19-7-9-3-6-11-13(12(9)20-16)21-22-14(11)15(18)23;17-10-4-1-8(2-5-10)15-18-7-9-3-6-11-13(12(9)19-15)20-21-14(11)16(22)23;2*1-5-6-7-10-8(11)12-9(2,3)4/h1-2,4-5,7H,3,6H2,(H-,18,23);1-2,4-5,7H,3,6H2;2*5-7H2,1-4H3,(H,10,11)/p+2.
What are the key properties of bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid?
bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid has a molecular weight of 964.09 g/mol, XLogP of 8.30, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-butylcarbamate);8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxamide;8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-ium-3-carboxylic acid is sourced from PubChem (CID 161252402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).