(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C17H19N5O — CID 110140089

IUPAC(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(Cc2cccnc2)[C@@H]2[C@H](c3cnccn3)CC[C@@H]21
InChIInChI=1S/C17H19N5O/c1-21-15-5-4-13(14-10-19-7-8-20-14)16(15)22(17(21)23)11-12-3-2-6-18-9-12/h2-3,6-10,13,15-16H,4-5,11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyGEJWABCJHUPOOD-CWRNSKLLSA-N
MW309.37 g/mol
LogP2.05
Rot. Bonds3

About (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 110140089) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID110140089
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(Cc2cccnc2)[C@@H]2[C@H](c3cnccn3)CC[C@@H]21
InChIInChI=1S/C17H19N5O/c1-21-15-5-4-13(14-10-19-7-8-20-14)16(15)22(17(21)23)11-12-3-2-6-18-9-12/h2-3,6-10,13,15-16H,4-5,11H2,1H3/t13-,15-,16+/m0/s1
InChIKeyGEJWABCJHUPOOD-CWRNSKLLSA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 110140089) is (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is CN1C(=O)N(Cc2cccnc2)[C@@H]2[C@H](c3cnccn3)CC[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is GEJWABCJHUPOOD-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H19N5O/c1-21-15-5-4-13(14-10-19-7-8-20-14)16(15)22(17(21)23)11-12-3-2-6-18-9-12/h2-3,6-10,13,15-16H,4-5,11H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 110140089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).