[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate

C25H34N6O5 — CID 90722371

IUPAC[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate
SMILESCC(=O)C(=O)ON=C(N)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC(C)(C)CC2)CC1
InChIInChI=1S/C25H34N6O5/c1-16(32)23(34)36-28-22(26)17-4-5-20-19(14-17)27-24(35)31(20)18-6-10-29(11-7-18)15-21(33)30-12-8-25(2,3)9-13-30/h4-5,14,18H,6-13,15H2,1-3H3,(H2,26,28)(H,27,35)
InChIKeyVPZICUOOYNVWMW-UHFFFAOYSA-N
MW498.58 g/mol
LogP1.37
Rot. Bonds6

About [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate

[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate (PubChem CID 90722371) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate.

Molecular Properties

Compound Name[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate
PubChem CID90722371
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate
SMILESCC(=O)C(=O)ON=C(N)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC(C)(C)CC2)CC1
InChIInChI=1S/C25H34N6O5/c1-16(32)23(34)36-28-22(26)17-4-5-20-19(14-17)27-24(35)31(20)18-6-10-29(11-7-18)15-21(33)30-12-8-25(2,3)9-13-30/h4-5,14,18H,6-13,15H2,1-3H3,(H2,26,28)(H,27,35)
InChIKeyVPZICUOOYNVWMW-UHFFFAOYSA-N
XLogP1.37
TPSA143.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate 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

1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 25028963
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carbonitrile
CID 69046598
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
CID 69273824
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-sulfonamide
CID 69043517
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one
CID 69270248
N-methyl-2-oxo-1-[1-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 69044726
ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 69045210
3-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968221
3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 56810285
1-(1-cyclopropyl-2-oxo-3H-benzimidazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 136552219
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913

Frequently Asked Questions

What is the IUPAC name of [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate?
The IUPAC name of [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate (CID 90722371) is [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate.
What is the SMILES notation for [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate?
The canonical SMILES for [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate is CC(=O)C(=O)ON=C(N)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC(C)(C)CC2)CC1.
What is the InChIKey of [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate?
The InChIKey is VPZICUOOYNVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-16(32)23(34)36-28-22(26)17-4-5-20-19(14-17)27-24(35)31(20)18-6-10-29(11-7-18)15-21(33)30-12-8-25(2,3)9-13-30/h4-5,14,18H,6-13,15H2,1-3H3,(H2,26,28)(H,27,35).
What are the key properties of [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate?
[[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate has a molecular weight of 498.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-5-yl]methylidene]amino] 2-oxopropanoate is sourced from PubChem (CID 90722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).