2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide

C26H31N5O3 — CID 118929806

IUPAC2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nc3ccc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccccc5CN4)cc3[nH]2)CC1
InChIInChI=1S/C26H31N5O3/c1-16(32)31-10-8-17(9-11-31)25-29-21-7-6-19(13-22(21)30-25)26(34)28-15-24(33)23-12-18-4-2-3-5-20(18)14-27-23/h2-7,13,17,23-24,27,33H,8-12,14-15H2,1H3,(H,28,34)(H,29,30)/t23-,24+/m0/s1
InChIKeyVCKAFUMBDIMKIW-BJKOFHAPSA-N
MW461.57 g/mol
LogP2.09
Rot. Bonds5

About 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide

2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 118929806) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID118929806
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nc3ccc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccccc5CN4)cc3[nH]2)CC1
InChIInChI=1S/C26H31N5O3/c1-16(32)31-10-8-17(9-11-31)25-29-21-7-6-19(13-22(21)30-25)26(34)28-15-24(33)23-12-18-4-2-3-5-20(18)14-27-23/h2-7,13,17,23-24,27,33H,8-12,14-15H2,1H3,(H,28,34)(H,29,30)/t23-,24+/m0/s1
InChIKeyVCKAFUMBDIMKIW-BJKOFHAPSA-N
XLogP2.09
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide (CID 118929806) is 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide is CC(=O)N1CCC(c2nc3ccc(C(=O)NC[C@@H](O)[C@@H]4Cc5ccccc5CN4)cc3[nH]2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VCKAFUMBDIMKIW-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16(32)31-10-8-17(9-11-31)25-29-21-7-6-19(13-22(21)30-25)26(34)28-15-24(33)23-12-18-4-2-3-5-20(18)14-27-23/h2-7,13,17,23-24,27,33H,8-12,14-15H2,1H3,(H,28,34)(H,29,30)/t23-,24+/m0/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 118929806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).