[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate

C22H24N4O3 — CID 118363729

IUPAC[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate
SMILESNCCNc1cc(N2CCCc3ccc(OC(=O)O)cc3C2)nc2ccccc12
InChIInChI=1S/C22H24N4O3/c23-9-10-24-20-13-21(25-19-6-2-1-5-18(19)20)26-11-3-4-15-7-8-17(29-22(27)28)12-16(15)14-26/h1-2,5-8,12-13H,3-4,9-11,14,23H2,(H,24,25)(H,27,28)
InChIKeyVIWQGCPHXDFLST-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.62
Rot. Bonds5

About [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate

[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate (PubChem CID 118363729) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate
PubChem CID118363729
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate
SMILESNCCNc1cc(N2CCCc3ccc(OC(=O)O)cc3C2)nc2ccccc12
InChIInChI=1S/C22H24N4O3/c23-9-10-24-20-13-21(25-19-6-2-1-5-18(19)20)26-11-3-4-15-7-8-17(29-22(27)28)12-16(15)14-26/h1-2,5-8,12-13H,3-4,9-11,14,23H2,(H,24,25)(H,27,28)
InChIKeyVIWQGCPHXDFLST-UHFFFAOYSA-N
XLogP3.62
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(7-bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]ethane-1,2-diamine
CID 123828037
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71262272
1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate
CID 158540947
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine
CID 127044051
1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 127043347
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 127045321
3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid
CID 71255278
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255304
N'-(2-methylquinolin-4-yl)ethane-1,2-diamine;dihydrochloride
CID 46735889
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-4-carboxamide
CID 117090539

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate?
The IUPAC name of [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate (CID 118363729) is [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate.
What is the SMILES notation for [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate?
The canonical SMILES for [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate is NCCNc1cc(N2CCCc3ccc(OC(=O)O)cc3C2)nc2ccccc12.
What is the InChIKey of [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate?
The InChIKey is VIWQGCPHXDFLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-9-10-24-20-13-21(25-19-6-2-1-5-18(19)20)26-11-3-4-15-7-8-17(29-22(27)28)12-16(15)14-26/h1-2,5-8,12-13H,3-4,9-11,14,23H2,(H,24,25)(H,27,28).
What are the key properties of [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate?
[2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate has a molecular weight of 392.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-aminoethylamino)quinolin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl] hydrogen carbonate is sourced from PubChem (CID 118363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).