1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole

C32H40N6 — CID 44573127

IUPAC1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C32H40N6/c1-24-35-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)20-15-32(25-7-3-2-4-8-25)13-18-36(19-14-32)23-31-33-16-17-34-31/h2-10,16-17,26-28H,11-15,18-23H2,1H3,(H,33,34)/t26-,27+,28?
InChIKeyIOYLAJJIHILCGL-FITHBNAOSA-N
MW508.71 g/mol
LogP5.86
Rot. Bonds7

About 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole

1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (PubChem CID 44573127) has the molecular formula C32H40N6 and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
PubChem CID44573127
Molecular FormulaC32H40N6
Molecular Weight508.71 g/mol
Exact Mass508.33
IUPAC Name1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C32H40N6/c1-24-35-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)20-15-32(25-7-3-2-4-8-25)13-18-36(19-14-32)23-31-33-16-17-34-31/h2-10,16-17,26-28H,11-15,18-23H2,1H3,(H,33,34)/t26-,27+,28?
InChIKeyIOYLAJJIHILCGL-FITHBNAOSA-N
XLogP5.86
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (CID 44573127) is 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The InChIKey is IOYLAJJIHILCGL-FITHBNAOSA-N. The full InChI is InChI=1S/C32H40N6/c1-24-35-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)20-15-32(25-7-3-2-4-8-25)13-18-36(19-14-32)23-31-33-16-17-34-31/h2-10,16-17,26-28H,11-15,18-23H2,1H3,(H,33,34)/t26-,27+,28?.
What are the key properties of 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole has a molecular weight of 508.71 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[2-[1-(1H-imidazol-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is sourced from PubChem (CID 44573127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).