5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

C26H30N6O3 — CID 118342585

IUPAC5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCN1CCC[C@@H]1COc1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C26H30N6O3/c1-31-8-2-4-17(31)13-35-22-11-19(24-25(29-14-28-24)23(22)26(27)33)16-6-7-21-20(10-16)30-15-32(21)18-5-3-9-34-12-18/h6-7,10-11,14-15,17-18H,2-5,8-9,12-13H2,1H3,(H2,27,33)(H,28,29)/t17-,18?/m1/s1
InChIKeyZNMKIJKDWSNECL-QNSVNVJESA-N
MW474.57 g/mol
LogP3.50
Rot. Bonds6

About 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 118342585) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
PubChem CID118342585
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCN1CCC[C@@H]1COc1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C26H30N6O3/c1-31-8-2-4-17(31)13-35-22-11-19(24-25(29-14-28-24)23(22)26(27)33)16-6-7-21-20(10-16)30-15-32(21)18-5-3-9-34-12-18/h6-7,10-11,14-15,17-18H,2-5,8-9,12-13H2,1H3,(H2,27,33)(H,28,29)/t17-,18?/m1/s1
InChIKeyZNMKIJKDWSNECL-QNSVNVJESA-N
XLogP3.50
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (CID 118342585) is 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is CN1CCC[C@@H]1COc1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is ZNMKIJKDWSNECL-QNSVNVJESA-N. The full InChI is InChI=1S/C26H30N6O3/c1-31-8-2-4-17(31)13-35-22-11-19(24-25(29-14-28-24)23(22)26(27)33)16-6-7-21-20(10-16)30-15-32(21)18-5-3-9-34-12-18/h6-7,10-11,14-15,17-18H,2-5,8-9,12-13H2,1H3,(H2,27,33)(H,28,29)/t17-,18?/m1/s1.
What are the key properties of 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).