1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C17H28N4O — CID 134689340

IUPAC1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)CC2CN(CC3CCOC3)CCC21
InChIInChI=1S/C17H28N4O/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,5-6,14-17H,3-4,7-13H2,1H3
InChIKeyJWYZMEYHCYIERO-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.31
Rot. Bonds4

About 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 134689340) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID134689340
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)CC2CN(CC3CCOC3)CCC21
InChIInChI=1S/C17H28N4O/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,5-6,14-17H,3-4,7-13H2,1H3
InChIKeyJWYZMEYHCYIERO-UHFFFAOYSA-N
XLogP1.31
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 134689340) is 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1C(Cn2cccn2)CC2CN(CC3CCOC3)CCC21.
What is the InChIKey of 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is JWYZMEYHCYIERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,5-6,14-17H,3-4,7-13H2,1H3.
What are the key properties of 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 304.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 134689340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).