3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

C25H26ClN5O5 — CID 159803754

IUPAC3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCc1cccc2nc(C(=O)O)[nH]c(=O)c12.Cl.NCc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCC2
InChIInChI=1S/C15H17N3O2.C10H8N2O3.ClH/c16-8-9-4-5-10-3-1-2-6-18(11(10)7-9)13-12(17)14(19)15(13)20;1-5-3-2-4-6-7(5)9(13)12-8(11-6)10(14)15;/h4-5,7H,1-3,6,8,16-17H2;2-4H,1H3,(H,14,15)(H,11,12,13);1H
InChIKeyLTJRJAHIFMXVGX-UHFFFAOYSA-N
MW511.97 g/mol
LogP2.15
Rot. Bonds3

About 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (PubChem CID 159803754) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
PubChem CID159803754
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Name3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCc1cccc2nc(C(=O)O)[nH]c(=O)c12.Cl.NCc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCC2
InChIInChI=1S/C15H17N3O2.C10H8N2O3.ClH/c16-8-9-4-5-10-3-1-2-6-18(11(10)7-9)13-12(17)14(19)15(13)20;1-5-3-2-4-6-7(5)9(13)12-8(11-6)10(14)15;/h4-5,7H,1-3,6,8,16-17H2;2-4H,1H3,(H,14,15)(H,11,12,13);1H
InChIKeyLTJRJAHIFMXVGX-UHFFFAOYSA-N
XLogP2.15
TPSA172.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (CID 159803754) is 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is Cc1cccc2nc(C(=O)O)[nH]c(=O)c12.Cl.NCc1ccc2c(c1)N(c1c(N)c(=O)c1=O)CCCC2.
What is the InChIKey of 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The InChIKey is LTJRJAHIFMXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C10H8N2O3.ClH/c16-8-9-4-5-10-3-1-2-6-18(11(10)7-9)13-12(17)14(19)15(13)20;1-5-3-2-4-6-7(5)9(13)12-8(11-6)10(14)15;/h4-5,7H,1-3,6,8,16-17H2;2-4H,1H3,(H,14,15)(H,11,12,13);1H.
What are the key properties of 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride has a molecular weight of 511.97 g/mol, XLogP of 2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159803754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).