1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole

C30H41N3 — CID 141057733

IUPAC1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole
SMILESc1ccc(CN2CN(C3CCN(CC4CCC5CCCCC5C4)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H41N3/c1-2-8-24(9-3-1)22-32-23-33(30-13-7-6-12-29(30)32)28-16-18-31(19-17-28)21-25-14-15-26-10-4-5-11-27(26)20-25/h1-3,6-9,12-13,25-28H,4-5,10-11,14-23H2
InChIKeyAIQYEHUMXAMJLX-UHFFFAOYSA-N
MW443.68 g/mol
LogP6.54
Rot. Bonds5

About 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole

1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole (PubChem CID 141057733) has the molecular formula C30H41N3 and a molecular weight of 443.68 g/mol. Its IUPAC name is 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole
PubChem CID141057733
Molecular FormulaC30H41N3
Molecular Weight443.68 g/mol
Exact Mass443.33
IUPAC Name1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole
SMILESc1ccc(CN2CN(C3CCN(CC4CCC5CCCCC5C4)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H41N3/c1-2-8-24(9-3-1)22-32-23-33(30-13-7-6-12-29(30)32)28-16-18-31(19-17-28)21-25-14-15-26-10-4-5-11-27(26)20-25/h1-3,6-9,12-13,25-28H,4-5,10-11,14-23H2
InChIKeyAIQYEHUMXAMJLX-UHFFFAOYSA-N
XLogP6.54
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole?
The IUPAC name of 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole (CID 141057733) is 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole.
What is the SMILES notation for 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole?
The canonical SMILES for 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole is c1ccc(CN2CN(C3CCN(CC4CCC5CCCCC5C4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole?
The InChIKey is AIQYEHUMXAMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3/c1-2-8-24(9-3-1)22-32-23-33(30-13-7-6-12-29(30)32)28-16-18-31(19-17-28)21-25-14-15-26-10-4-5-11-27(26)20-25/h1-3,6-9,12-13,25-28H,4-5,10-11,14-23H2.
What are the key properties of 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole?
1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole has a molecular weight of 443.68 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3-benzyl-2H-benzimidazole is sourced from PubChem (CID 141057733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).