(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C24H26N4O2 — CID 133115411

IUPAC(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1ccc2[nH]c(CN3C[C@H](c4ccc5c(c4)OCO5)[C@H]4[C@@H]3C3CCN4CC3)nc2c1
InChIInChI=1S/C24H26N4O2/c1-2-4-19-18(3-1)25-22(26-19)13-28-12-17(16-5-6-20-21(11-16)30-14-29-20)24-23(28)15-7-9-27(24)10-8-15/h1-6,11,15,17,23-24H,7-10,12-14H2,(H,25,26)/t17-,23+,24+/m1/s1
InChIKeyMMBDBAFWFIEPDG-CQLNOVPUSA-N
MW402.50 g/mol
LogP3.35
Rot. Bonds3

About (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133115411) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133115411
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESc1ccc2[nH]c(CN3C[C@H](c4ccc5c(c4)OCO5)[C@H]4[C@@H]3C3CCN4CC3)nc2c1
InChIInChI=1S/C24H26N4O2/c1-2-4-19-18(3-1)25-22(26-19)13-28-12-17(16-5-6-20-21(11-16)30-14-29-20)24-23(28)15-7-9-27(24)10-8-15/h1-6,11,15,17,23-24H,7-10,12-14H2,(H,25,26)/t17-,23+,24+/m1/s1
InChIKeyMMBDBAFWFIEPDG-CQLNOVPUSA-N
XLogP3.35
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

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Related Compounds

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
2-[[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56883654
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72857967
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133122620
4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 133127913
5-[[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56884290
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133138494
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133115411) is (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is c1ccc2[nH]c(CN3C[C@H](c4ccc5c(c4)OCO5)[C@H]4[C@@H]3C3CCN4CC3)nc2c1.
What is the InChIKey of (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is MMBDBAFWFIEPDG-CQLNOVPUSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-2-4-19-18(3-1)25-22(26-19)13-28-12-17(16-5-6-20-21(11-16)30-14-29-20)24-23(28)15-7-9-27(24)10-8-15/h1-6,11,15,17,23-24H,7-10,12-14H2,(H,25,26)/t17-,23+,24+/m1/s1.
What are the key properties of (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 402.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133115411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).