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

C33H40N4O — CID 44573253

IUPAC1-[(1R,5S)-8-[2-[1-(furan-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(Cc2ccco2)CC1
InChIInChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29?
InChIKeyXPNIFODGUNFQET-ULJKERAFSA-N
MW508.71 g/mol
LogP6.73
Rot. Bonds7

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

1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (PubChem CID 44573253) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[2-[1-(furan-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-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
PubChem CID44573253
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC Name1-[(1R,5S)-8-[2-[1-(furan-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(Cc2ccco2)CC1
InChIInChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29?
InChIKeyXPNIFODGUNFQET-ULJKERAFSA-N
XLogP6.73
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

AC1903
CID 667146
2-Furan-2-yl-1-methyl-1H-naphtho[2,3-d]imidazole
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CID 25208249
2-Ethyl-1-[(2-furylmethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 556949
6-(5-Methylfuran-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
CID 2997938
6-(Furan-2-yl)-6,12-dihydrobenzimidazolo[1,2-c]quinazoline
CID 2998157
2-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1H-imidazo[4,5-b]quinoxaline
CID 662008
7-(Furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
CID 1312086
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
Furan-2-ylmethyl-methyl-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-amine
CID 9905079
2-(4-methoxyphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 44573337
N-(furan-2-ylmethyl)-8-phenylimidazo[1,5-c]pyrimidin-5-amine
CID 137639984

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[2-[1-(furan-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-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (CID 44573253) is 1-[(1R,5S)-8-[2-[1-(furan-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-(furan-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-(furan-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(Cc2ccco2)CC1.
What is the InChIKey of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The InChIKey is XPNIFODGUNFQET-ULJKERAFSA-N. The full InChI is InChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29?.
What are the key properties of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
1-[(1R,5S)-8-[2-[1-(furan-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 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is sourced from PubChem (CID 44573253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).