(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H26N4O — CID 106553811

IUPAC(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCOCCCn1ccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H26N4O/c1-2-20-10-4-8-18-9-7-17-15(18)19-11-13-5-3-6-16-14(13)12-19/h7,9,13-14,16H,2-6,8,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyREGWZNGFXQNJKV-UONOGXRCSA-N
MW278.40 g/mol
LogP1.50
Rot. Bonds6

About (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 106553811) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID106553811
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCOCCCn1ccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H26N4O/c1-2-20-10-4-8-18-9-7-17-15(18)19-11-13-5-3-6-16-14(13)12-19/h7,9,13-14,16H,2-6,8,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyREGWZNGFXQNJKV-UONOGXRCSA-N
XLogP1.50
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-ethoxypropyl)imidazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106553000
1-[1-(3-ethoxypropyl)imidazol-2-yl]-N-methylpiperidin-3-amine
CID 106552533
1-[1-(3-ethoxypropyl)imidazol-2-yl]pyrrolidin-3-amine
CID 106552450
5-(1-butylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106552991
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
CID 102683989
(3R)-1-(1-butylimidazol-2-yl)-3-methylpiperazine
CID 106553921
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683737
(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553822
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581
1-(3-ethoxypropyl)-N-methylimidazol-2-amine
CID 106555069
N-[[1-(3-ethoxypropyl)imidazol-2-yl]methyl]propan-2-amine
CID 65181164

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 106553811) is (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCOCCCn1ccnc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is REGWZNGFXQNJKV-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26N4O/c1-2-20-10-4-8-18-9-7-17-15(18)19-11-13-5-3-6-16-14(13)12-19/h7,9,13-14,16H,2-6,8,10-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 278.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 106553811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).