(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C22H29N3O3 — CID 94387273

IUPAC(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc2ncn(C[C@@H](O)CN3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2cc1C
InChIInChI=1S/C22H29N3O3/c1-13-8-17-18(9-14(13)2)24(12-23-17)10-15(26)11-25-19(27)16-6-7-22(5,20(25)28)21(16,3)4/h8-9,12,15-16,26H,6-7,10-11H2,1-5H3/t15-,16-,22+/m1/s1
InChIKeyOOYSWGHWCYIWMG-MCFFVMPBSA-N
MW383.49 g/mol
LogP2.83
Rot. Bonds4

About (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 94387273) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID94387273
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc2ncn(C[C@@H](O)CN3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2cc1C
InChIInChI=1S/C22H29N3O3/c1-13-8-17-18(9-14(13)2)24(12-23-17)10-15(26)11-25-19(27)16-6-7-22(5,20(25)28)21(16,3)4/h8-9,12,15-16,26H,6-7,10-11H2,1-5H3/t15-,16-,22+/m1/s1
InChIKeyOOYSWGHWCYIWMG-MCFFVMPBSA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 94387273) is (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1cc2ncn(C[C@@H](O)CN3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2cc1C.
What is the InChIKey of (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is OOYSWGHWCYIWMG-MCFFVMPBSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-13-8-17-18(9-14(13)2)24(12-23-17)10-15(26)11-25-19(27)16-6-7-22(5,20(25)28)21(16,3)4/h8-9,12,15-16,26H,6-7,10-11H2,1-5H3/t15-,16-,22+/m1/s1.
What are the key properties of (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 383.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 94387273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).