(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C17H27N5 — CID 95042911

IUPAC(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N5/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17/h4-5,11,15-16H,1-3,6-10,12-14H2/t15-,16+/m1/s1
InChIKeyTVOFTJBNENSVFK-CVEARBPZSA-N
MW301.44 g/mol
LogP1.33
Rot. Bonds4

About (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 95042911) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID95042911
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N5/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17/h4-5,11,15-16H,1-3,6-10,12-14H2/t15-,16+/m1/s1
InChIKeyTVOFTJBNENSVFK-CVEARBPZSA-N
XLogP1.33
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 95042911) is (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is c1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1.
What is the InChIKey of (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is TVOFTJBNENSVFK-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N5/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17/h4-5,11,15-16H,1-3,6-10,12-14H2/t15-,16+/m1/s1.
What are the key properties of (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 301.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 95042911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).