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

C20H30N4O2 — CID 45360623

IUPAC3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN12
InChIInChI=1S/C20H30N4O2/c1-14(2)23-19(25)9-8-17-12-22-20(26)18-10-16(13-24(17)18)21-11-15-6-4-3-5-7-15/h3-7,14,16-18,21H,8-13H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18-/m0/s1
InChIKeyUGTVUNZFOUACSU-KSZLIROESA-N
MW358.49 g/mol
LogP1.02
Rot. Bonds7

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

3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 45360623) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
PubChem CID45360623
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN12
InChIInChI=1S/C20H30N4O2/c1-14(2)23-19(25)9-8-17-12-22-20(26)18-10-16(13-24(17)18)21-11-15-6-4-3-5-7-15/h3-7,14,16-18,21H,8-13H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18-/m0/s1
InChIKeyUGTVUNZFOUACSU-KSZLIROESA-N
XLogP1.02
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (CID 45360623) is 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is UGTVUNZFOUACSU-KSZLIROESA-N. The full InChI is InChI=1S/C20H30N4O2/c1-14(2)23-19(25)9-8-17-12-22-20(26)18-10-16(13-24(17)18)21-11-15-6-4-3-5-7-15/h3-7,14,16-18,21H,8-13H2,1-2H3,(H,22,26)(H,23,25)/t16-,17+,18-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 45360623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).