ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

C23H28N4O5 — CID 129384173

IUPACethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC[C@H]3COC(C)(C)O3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C23H28N4O5/c1-5-30-21(29)15-7-8-17-19(10-15)27(12-18-20(28)9-6-14(2)25-18)22(26-17)24-11-16-13-31-23(3,4)32-16/h6-10,16,28H,5,11-13H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyRVUVARLPFVZWBD-INIZCTEOSA-N
MW440.50 g/mol
LogP3.23
Rot. Bonds7

About ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (PubChem CID 129384173) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
PubChem CID129384173
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC[C@H]3COC(C)(C)O3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C23H28N4O5/c1-5-30-21(29)15-7-8-17-19(10-15)27(12-18-20(28)9-6-14(2)25-18)22(26-17)24-11-16-13-31-23(3,4)32-16/h6-10,16,28H,5,11-13H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyRVUVARLPFVZWBD-INIZCTEOSA-N
XLogP3.23
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(chloromethyl)-6-methylpyridin-3-ol;(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;ethyl 2-chloro-3H-benzimidazole-5-carboxylate;ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3H-benzimidazole-5-carboxylate;ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate;oxolane
CID 159793924
ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate
CID 24799094
ethyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyridine-3-carboxylate
CID 107389562
ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyridine-3-carboxylate
CID 107389666
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
CID 70336287
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol
CID 24800321
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
2-[[6-(hydroxymethyl)-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 59833439
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methylpyrimidin-4-amine
CID 106196952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (CID 129384173) is ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NC[C@H]3COC(C)(C)O3)n(Cc3nc(C)ccc3O)c2c1.
What is the InChIKey of ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is RVUVARLPFVZWBD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-5-30-21(29)15-7-8-17-19(10-15)27(12-18-20(28)9-6-14(2)25-18)22(26-17)24-11-16-13-31-23(3,4)32-16/h6-10,16,28H,5,11-13H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 129384173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).