(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C19H33N3O — CID 124858449

IUPAC(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C19H33N3O/c1-13-11-21-9-5-6-15(21)12-22(13)17(23)20-16-10-14-7-8-19(16,4)18(14,2)3/h13-16H,5-12H2,1-4H3,(H,20,23)/t13-,14-,15+,16-,19-/m1/s1
InChIKeyONNIBBBSBIJUDP-RUEZSYAVSA-N
MW319.49 g/mol
LogP3.08
Rot. Bonds1

About (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 124858449) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID124858449
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C19H33N3O/c1-13-11-21-9-5-6-15(21)12-22(13)17(23)20-16-10-14-7-8-19(16,4)18(14,2)3/h13-16H,5-12H2,1-4H3,(H,20,23)/t13-,14-,15+,16-,19-/m1/s1
InChIKeyONNIBBBSBIJUDP-RUEZSYAVSA-N
XLogP3.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 124858449) is (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is C[C@@H]1CN2CCC[C@H]2CN1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is ONNIBBBSBIJUDP-RUEZSYAVSA-N. The full InChI is InChI=1S/C19H33N3O/c1-13-11-21-9-5-6-15(21)12-22(13)17(23)20-16-10-14-7-8-19(16,4)18(14,2)3/h13-16H,5-12H2,1-4H3,(H,20,23)/t13-,14-,15+,16-,19-/m1/s1.
What are the key properties of (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 319.49 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 124858449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).