3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide

C17H29N5O3 — CID 26762754

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC3CC3)N2C1
InChIInChI=1S/C17H29N5O3/c1-10(2)19-17(25)21-12-7-14-16(24)18-8-13(22(14)9-12)5-6-15(23)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,20,23)(H2,19,21,25)/t12-,13+,14-/m0/s1
InChIKeyQFSKNRKLJMPVKW-MJBXVCDLSA-N
MW351.45 g/mol
LogP-0.31
Rot. Bonds6

About 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide

3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide (PubChem CID 26762754) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
PubChem CID26762754
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC3CC3)N2C1
InChIInChI=1S/C17H29N5O3/c1-10(2)19-17(25)21-12-7-14-16(24)18-8-13(22(14)9-12)5-6-15(23)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,20,23)(H2,19,21,25)/t12-,13+,14-/m0/s1
InChIKeyQFSKNRKLJMPVKW-MJBXVCDLSA-N
XLogP-0.31
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide (CID 26762754) is 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide is CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC3CC3)N2C1.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide?
The InChIKey is QFSKNRKLJMPVKW-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-10(2)19-17(25)21-12-7-14-16(24)18-8-13(22(14)9-12)5-6-15(23)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,20,23)(H2,19,21,25)/t12-,13+,14-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide?
3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide has a molecular weight of 351.45 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 26762754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).