2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide

C33H32N6O4 — CID 139488824

IUPAC2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)NCC(=O)NCc3ccc(C(=O)NNCCC)cc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C33H32N6O4/c1-2-15-38-39-32(41)21-9-7-20(8-10-21)18-36-30(40)19-37-33(42)25-6-4-3-5-24(25)31-26-13-11-22(34)16-28(26)43-29-17-23(35)12-14-27(29)31/h3-14,16-17,34,38H,2,15,18-19,35H2,1H3,(H,36,40)(H,37,42)(H,39,41)/b34-22+
InChIKeyDMUZVKDUQWEUPF-PPOKSSTKSA-N
MW576.66 g/mol
LogP3.96
Rot. Bonds10

About 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide

2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide (PubChem CID 139488824) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
PubChem CID139488824
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)NCC(=O)NCc3ccc(C(=O)NNCCC)cc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C33H32N6O4/c1-2-15-38-39-32(41)21-9-7-20(8-10-21)18-36-30(40)19-37-33(42)25-6-4-3-5-24(25)31-26-13-11-22(34)16-28(26)43-29-17-23(35)12-14-27(29)31/h3-14,16-17,34,38H,2,15,18-19,35H2,1H3,(H,36,40)(H,37,42)(H,39,41)/b34-22+
InChIKeyDMUZVKDUQWEUPF-PPOKSSTKSA-N
XLogP3.96
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
CID 162559530
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
CID 90770527
9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
CID 102335331
[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
CID 121246718
methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 138545625

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide (CID 139488824) is 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide is [H]/N=c1\ccc2c(-c3ccccc3C(=O)NCC(=O)NCc3ccc(C(=O)NNCCC)cc3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide?
The InChIKey is DMUZVKDUQWEUPF-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-2-15-38-39-32(41)21-9-7-20(8-10-21)18-36-30(40)19-37-33(42)25-6-4-3-5-24(25)31-26-13-11-22(34)16-28(26)43-29-17-23(35)12-14-27(29)31/h3-14,16-17,34,38H,2,15,18-19,35H2,1H3,(H,36,40)(H,37,42)(H,39,41)/b34-22+.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide?
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide has a molecular weight of 576.66 g/mol, XLogP of 3.96, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide is sourced from PubChem (CID 139488824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).