4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid

C22H28ClN3O6 — CID 122455062

IUPAC4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(CC4CCC4)CC23)c2c1CCO2.O=C(O)C(=O)O
InChIInChI=1S/C20H26ClN3O2.C2H2O4/c21-17-6-13(19-12(18(17)22)4-5-26-19)20(25)23-7-14-15-9-24(10-16(14)15)8-11-2-1-3-11;3-1(4)2(5)6/h6,11,14-16H,1-5,7-10,22H2,(H,23,25);(H,3,4)(H,5,6)
InChIKeyHTWYMICKDAYEFD-UHFFFAOYSA-N
MW465.93 g/mol
LogP1.72
Rot. Bonds5

About 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid

4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid (PubChem CID 122455062) has the molecular formula C22H28ClN3O6 and a molecular weight of 465.93 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
PubChem CID122455062
Molecular FormulaC22H28ClN3O6
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC Name4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(CC4CCC4)CC23)c2c1CCO2.O=C(O)C(=O)O
InChIInChI=1S/C20H26ClN3O2.C2H2O4/c21-17-6-13(19-12(18(17)22)4-5-26-19)20(25)23-7-14-15-9-24(10-16(14)15)8-11-2-1-3-11;3-1(4)2(5)6/h6,11,14-16H,1-5,7-10,22H2,(H,23,25);(H,3,4)(H,5,6)
InChIKeyHTWYMICKDAYEFD-UHFFFAOYSA-N
XLogP1.72
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic 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

5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455059
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455152
2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
CID 141247867
CID 59510499
CID 59510499
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
5-amino-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 122491424
4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706362
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 138636282

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid?
The IUPAC name of 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid (CID 122455062) is 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid.
What is the SMILES notation for 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid?
The canonical SMILES for 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid is Nc1c(Cl)cc(C(=O)NCC2C3CN(CC4CCC4)CC23)c2c1CCO2.O=C(O)C(=O)O.
What is the InChIKey of 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid?
The InChIKey is HTWYMICKDAYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.C2H2O4/c21-17-6-13(19-12(18(17)22)4-5-26-19)20(25)23-7-14-15-9-24(10-16(14)15)8-11-2-1-3-11;3-1(4)2(5)6/h6,11,14-16H,1-5,7-10,22H2,(H,23,25);(H,3,4)(H,5,6).
What are the key properties of 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid?
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid has a molecular weight of 465.93 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid is sourced from PubChem (CID 122455062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).