2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol

C27H34ClN3O2 — CID 69262044

IUPAC2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol
SMILESCO[C@H]1CN(CC2Cc3ccc(Cl)cc3C2)CC[C@H]1Cc1ccc2nc(C(C)(C)O)[nH]c2c1
InChIInChI=1S/C27H34ClN3O2/c1-27(2,32)26-29-23-7-4-17(13-24(23)30-26)10-20-8-9-31(16-25(20)33-3)15-18-11-19-5-6-22(28)14-21(19)12-18/h4-7,13-14,18,20,25,32H,8-12,15-16H2,1-3H3,(H,29,30)/t18?,20-,25-/m0/s1
InChIKeyIXOUXLAXCOTIAZ-ZGCXKRIGSA-N
MW468.04 g/mol
LogP4.74
Rot. Bonds6

About 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol

2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol (PubChem CID 69262044) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol
PubChem CID69262044
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol
SMILESCO[C@H]1CN(CC2Cc3ccc(Cl)cc3C2)CC[C@H]1Cc1ccc2nc(C(C)(C)O)[nH]c2c1
InChIInChI=1S/C27H34ClN3O2/c1-27(2,32)26-29-23-7-4-17(13-24(23)30-26)10-20-8-9-31(16-25(20)33-3)15-18-11-19-5-6-22(28)14-21(19)12-18/h4-7,13-14,18,20,25,32H,8-12,15-16H2,1-3H3,(H,29,30)/t18?,20-,25-/m0/s1
InChIKeyIXOUXLAXCOTIAZ-ZGCXKRIGSA-N
XLogP4.74
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol (CID 69262044) is 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol is CO[C@H]1CN(CC2Cc3ccc(Cl)cc3C2)CC[C@H]1Cc1ccc2nc(C(C)(C)O)[nH]c2c1.
What is the InChIKey of 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol?
The InChIKey is IXOUXLAXCOTIAZ-ZGCXKRIGSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-27(2,32)26-29-23-7-4-17(13-24(23)30-26)10-20-8-9-31(16-25(20)33-3)15-18-11-19-5-6-22(28)14-21(19)12-18/h4-7,13-14,18,20,25,32H,8-12,15-16H2,1-3H3,(H,29,30)/t18?,20-,25-/m0/s1.
What are the key properties of 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol?
2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol has a molecular weight of 468.04 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R,4R)-1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]methyl]-1H-benzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 69262044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).