acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol

C27H40N4O5 — CID 171322561

IUPACacetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol
SMILESCC(=O)O.CC(=O)O.OCCn1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc2ccccc21
InChIInChI=1S/C23H32N4O.2C2H4O2/c28-11-10-26-22-5-2-1-4-19(22)24-23(26)25-13-16-12-18(15-25)21-7-3-6-20(17-8-9-17)27(21)14-16;2*1-2(3)4/h1-2,4-5,16-18,20-21,28H,3,6-15H2;2*1H3,(H,3,4)/t16-,18+,20+,21-;;/m0../s1
InChIKeyAHYMTBJMTFQBIP-CSXKEQJHSA-N
MW500.64 g/mol
LogP3.30
Rot. Bonds4

About acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol

acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol (PubChem CID 171322561) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol
PubChem CID171322561
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Nameacetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol
SMILESCC(=O)O.CC(=O)O.OCCn1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc2ccccc21
InChIInChI=1S/C23H32N4O.2C2H4O2/c28-11-10-26-22-5-2-1-4-19(22)24-23(26)25-13-16-12-18(15-25)21-7-3-6-20(17-8-9-17)27(21)14-16;2*1-2(3)4/h1-2,4-5,16-18,20-21,28H,3,6-15H2;2*1H3,(H,3,4)/t16-,18+,20+,21-;;/m0../s1
InChIKeyAHYMTBJMTFQBIP-CSXKEQJHSA-N
XLogP3.30
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol with MolForge

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Related Compounds

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2-(2-morpholin-4-ylbenzimidazol-1-yl)ethanol
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2-[2-(1,4-diazepan-1-yl)benzimidazol-1-yl]ethanol;hydroiodide
CID 86583903
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CID 115144104
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18120767
(3S)-1-(1-butylbenzimidazol-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
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CID 93016409
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CID 761926
N-butan-2-yl-1-(1-butylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46108681

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol?
The IUPAC name of acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol (CID 171322561) is acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol?
The canonical SMILES for acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol is CC(=O)O.CC(=O)O.OCCn1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](C4CC4)N2C3)nc2ccccc21.
What is the InChIKey of acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol?
The InChIKey is AHYMTBJMTFQBIP-CSXKEQJHSA-N. The full InChI is InChI=1S/C23H32N4O.2C2H4O2/c28-11-10-26-22-5-2-1-4-19(22)24-23(26)25-13-16-12-18(15-25)21-7-3-6-20(17-8-9-17)27(21)14-16;2*1-2(3)4/h1-2,4-5,16-18,20-21,28H,3,6-15H2;2*1H3,(H,3,4)/t16-,18+,20+,21-;;/m0../s1.
What are the key properties of acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol?
acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol has a molecular weight of 500.64 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 171322561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).