(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol

C16H20N4O — CID 136678665

IUPAC(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol
SMILES[H]/N=C1/C(C2N(C)c3ccccc3N2C)=C(O)[C@@H]2CCCN12
InChIInChI=1S/C16H20N4O/c1-18-10-6-3-4-7-11(10)19(2)16(18)13-14(21)12-8-5-9-20(12)15(13)17/h3-4,6-7,12,16-17,21H,5,8-9H2,1-2H3/b17-15-/t12-/m0/s1
InChIKeyTUJZOEGEYDEUPC-JTFSYWPOSA-N
MW284.36 g/mol
LogP2.17
Rot. Bonds1

About (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol

(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol (PubChem CID 136678665) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol.

Molecular Properties

Compound Name(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol
PubChem CID136678665
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol
SMILES[H]/N=C1/C(C2N(C)c3ccccc3N2C)=C(O)[C@@H]2CCCN12
InChIInChI=1S/C16H20N4O/c1-18-10-6-3-4-7-11(10)19(2)16(18)13-14(21)12-8-5-9-20(12)15(13)17/h3-4,6-7,12,16-17,21H,5,8-9H2,1-2H3/b17-15-/t12-/m0/s1
InChIKeyTUJZOEGEYDEUPC-JTFSYWPOSA-N
XLogP2.17
TPSA53.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (8S)-1-hydroxy-3-imino-5,6,7,8-tetrahydropyrrolizine-2-carboxylate
CID 135399635
4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine
CID 18992332
4-(1,3-dimethyl-2H-benzimidazol-2-yl)phenol
CID 776564
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
CID 102726420
1,2-diphenylpyrrolidine;ethanol
CID 67627522
1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-imine
CID 107853052
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
1,2-diphenylpyrrolidine;hydrochloride
CID 23512926
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one
CID 102726715
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
28-methyl-28-azatricyclo[18.9.0.022,27]nonacosa-22,24,26-triene
CID 166968501
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol?
The IUPAC name of (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol (CID 136678665) is (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol.
What is the SMILES notation for (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol?
The canonical SMILES for (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol is [H]/N=C1/C(C2N(C)c3ccccc3N2C)=C(O)[C@@H]2CCCN12.
What is the InChIKey of (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol?
The InChIKey is TUJZOEGEYDEUPC-JTFSYWPOSA-N. The full InChI is InChI=1S/C16H20N4O/c1-18-10-6-3-4-7-11(10)19(2)16(18)13-14(21)12-8-5-9-20(12)15(13)17/h3-4,6-7,12,16-17,21H,5,8-9H2,1-2H3/b17-15-/t12-/m0/s1.
What are the key properties of (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol?
(8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(1,3-dimethyl-2H-benzimidazol-2-yl)-3-imino-5,6,7,8-tetrahydropyrrolizin-1-ol is sourced from PubChem (CID 136678665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).