[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone

C15H21N3O2 — CID 110126193

IUPAC[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@]3(C)C[C@H](O)CC[C@@H]23)cn1
InChIInChI=1S/C15H21N3O2/c1-10-8-17-12(9-16-10)14(20)18-6-5-15(2)7-11(19)3-4-13(15)18/h8-9,11,13,19H,3-7H2,1-2H3/t11-,13-,15+/m1/s1
InChIKeyNZXUQMTVQSWDMG-KYOSRNDESA-N
MW275.35 g/mol
LogP1.55
Rot. Bonds1

About [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone

[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 110126193) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID110126193
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@]3(C)C[C@H](O)CC[C@@H]23)cn1
InChIInChI=1S/C15H21N3O2/c1-10-8-17-12(9-16-10)14(20)18-6-5-15(2)7-11(19)3-4-13(15)18/h8-9,11,13,19H,3-7H2,1-2H3/t11-,13-,15+/m1/s1
InChIKeyNZXUQMTVQSWDMG-KYOSRNDESA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 110126193) is [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CC[C@@]3(C)C[C@H](O)CC[C@@H]23)cn1.
What is the InChIKey of [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is NZXUQMTVQSWDMG-KYOSRNDESA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-8-17-12(9-16-10)14(20)18-6-5-15(2)7-11(19)3-4-13(15)18/h8-9,11,13,19H,3-7H2,1-2H3/t11-,13-,15+/m1/s1.
What are the key properties of [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 110126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).