1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea

C22H31N5O3 — CID 26762949

IUPAC1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1
InChIInChI=1S/C22H31N5O3/c28-20(26-11-5-2-6-12-26)10-9-18-14-23-21(29)19-13-17(15-27(18)19)25-22(30)24-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,23,29)(H2,24,25,30)/t17-,18+,19-/m0/s1
InChIKeyQCJUGTMWUURLJW-OTWHNJEPSA-N
MW413.52 g/mol
LogP1.54
Rot. Bonds5

About 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea

1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (PubChem CID 26762949) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
PubChem CID26762949
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1
InChIInChI=1S/C22H31N5O3/c28-20(26-11-5-2-6-12-26)10-9-18-14-23-21(29)19-13-17(15-27(18)19)25-22(30)24-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,23,29)(H2,24,25,30)/t17-,18+,19-/m0/s1
InChIKeyQCJUGTMWUURLJW-OTWHNJEPSA-N
XLogP1.54
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (CID 26762949) is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The InChIKey is QCJUGTMWUURLJW-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H31N5O3/c28-20(26-11-5-2-6-12-26)10-9-18-14-23-21(29)19-13-17(15-27(18)19)25-22(30)24-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,23,29)(H2,24,25,30)/t17-,18+,19-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea has a molecular weight of 413.52 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is sourced from PubChem (CID 26762949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).