(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C16H27N3O2 — CID 131923858

IUPAC(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCN(C)[C@@H]1C[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C1
InChIInChI=1S/C16H27N3O2/c1-18(2)12-9-14-15(20)17-13(16(21)19(14)10-12)8-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3,(H,17,20)/t12-,13+,14+/m1/s1
InChIKeyGKUVTTWQFBDCFC-RDBSUJKOSA-N
MW293.41 g/mol
LogP0.99
Rot. Bonds3

About (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 131923858) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID131923858
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCN(C)[C@@H]1C[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C1
InChIInChI=1S/C16H27N3O2/c1-18(2)12-9-14-15(20)17-13(16(21)19(14)10-12)8-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3,(H,17,20)/t12-,13+,14+/m1/s1
InChIKeyGKUVTTWQFBDCFC-RDBSUJKOSA-N
XLogP0.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 131923858) is (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CN(C)[C@@H]1C[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C1.
What is the InChIKey of (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is GKUVTTWQFBDCFC-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-18(2)12-9-14-15(20)17-13(16(21)19(14)10-12)8-11-6-4-3-5-7-11/h11-14H,3-10H2,1-2H3,(H,17,20)/t12-,13+,14+/m1/s1.
What are the key properties of (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 293.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 131923858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).