N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide

C22H26N4O3S — CID 26762417

IUPACN-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN12)NCc1cccs1
InChIInChI=1S/C22H26N4O3S/c27-20(23-13-18-7-4-10-30-18)9-8-17-12-24-22(29)19-11-16(14-26(17)19)25-21(28)15-5-2-1-3-6-15/h1-7,10,16-17,19H,8-9,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t16-,17+,19-/m0/s1
InChIKeyDWMGZXVMMRPCPF-SCTDSRPQSA-N
MW426.54 g/mol
LogP1.52
Rot. Bonds7

About N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide

N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide (PubChem CID 26762417) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
PubChem CID26762417
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN12)NCc1cccs1
InChIInChI=1S/C22H26N4O3S/c27-20(23-13-18-7-4-10-30-18)9-8-17-12-24-22(29)19-11-16(14-26(17)19)25-21(28)15-5-2-1-3-6-15/h1-7,10,16-17,19H,8-9,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t16-,17+,19-/m0/s1
InChIKeyDWMGZXVMMRPCPF-SCTDSRPQSA-N
XLogP1.52
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide 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 N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide?
The IUPAC name of N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide (CID 26762417) is N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide.
What is the SMILES notation for N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide?
The canonical SMILES for N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN12)NCc1cccs1.
What is the InChIKey of N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide?
The InChIKey is DWMGZXVMMRPCPF-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-20(23-13-18-7-4-10-30-18)9-8-17-12-24-22(29)19-11-16(14-26(17)19)25-21(28)15-5-2-1-3-6-15/h1-7,10,16-17,19H,8-9,11-14H2,(H,23,27)(H,24,29)(H,25,28)/t16-,17+,19-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide?
N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide has a molecular weight of 426.54 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide is sourced from PubChem (CID 26762417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).