1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole

C27H34BrN3O — CID 68849525

IUPAC1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole
SMILESCO[C@@H]1CN(CC2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)C)nc2cc(C)ccc21
InChIInChI=1S/C27H34BrN3O/c1-17(2)27-29-23-11-18(3)5-8-24(23)31(27)25-9-10-30(16-26(25)32-4)15-19-12-20-6-7-22(28)14-21(20)13-19/h5-8,11,14,17,19,25-26H,9-10,12-13,15-16H2,1-4H3/t19?,25-,26-/m1/s1
InChIKeyNGTMUHLVDJRXJX-VTFDQJKESA-N
MW496.49 g/mol
LogP5.91
Rot. Bonds5

About 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole

1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole (PubChem CID 68849525) has the molecular formula C27H34BrN3O and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole
PubChem CID68849525
Molecular FormulaC27H34BrN3O
Molecular Weight496.49 g/mol
Exact Mass495.19
IUPAC Name1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole
SMILESCO[C@@H]1CN(CC2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)C)nc2cc(C)ccc21
InChIInChI=1S/C27H34BrN3O/c1-17(2)27-29-23-11-18(3)5-8-24(23)31(27)25-9-10-30(16-26(25)32-4)15-19-12-20-6-7-22(28)14-21(20)13-19/h5-8,11,14,17,19,25-26H,9-10,12-13,15-16H2,1-4H3/t19?,25-,26-/m1/s1
InChIKeyNGTMUHLVDJRXJX-VTFDQJKESA-N
XLogP5.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole?
The IUPAC name of 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole (CID 68849525) is 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole.
What is the SMILES notation for 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole?
The canonical SMILES for 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole is CO[C@@H]1CN(CC2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)C)nc2cc(C)ccc21.
What is the InChIKey of 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole?
The InChIKey is NGTMUHLVDJRXJX-VTFDQJKESA-N. The full InChI is InChI=1S/C27H34BrN3O/c1-17(2)27-29-23-11-18(3)5-8-24(23)31(27)25-9-10-30(16-26(25)32-4)15-19-12-20-6-7-22(28)14-21(20)13-19/h5-8,11,14,17,19,25-26H,9-10,12-13,15-16H2,1-4H3/t19?,25-,26-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole?
1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole has a molecular weight of 496.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole is sourced from PubChem (CID 68849525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).