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]cyclopropanecarboxamide

C19H26N4O3S — CID 26762404

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]cyclopropanecarboxamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)CN12)NCc1cccs1
InChIInChI=1S/C19H26N4O3S/c24-17(20-10-15-2-1-7-27-15)6-5-14-9-21-19(26)16-8-13(11-23(14)16)22-18(25)12-3-4-12/h1-2,7,12-14,16H,3-6,8-11H2,(H,20,24)(H,21,26)(H,22,25)/t13-,14+,16-/m0/s1
InChIKeyYGBIFCBZMURIJM-LZWOXQAQSA-N
MW390.51 g/mol
LogP0.61
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]cyclopropanecarboxamide

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]cyclopropanecarboxamide (PubChem CID 26762404) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID26762404
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
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]cyclopropanecarboxamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)CN12)NCc1cccs1
InChIInChI=1S/C19H26N4O3S/c24-17(20-10-15-2-1-7-27-15)6-5-14-9-21-19(26)16-8-13(11-23(14)16)22-18(25)12-3-4-12/h1-2,7,12-14,16H,3-6,8-11H2,(H,20,24)(H,21,26)(H,22,25)/t13-,14+,16-/m0/s1
InChIKeyYGBIFCBZMURIJM-LZWOXQAQSA-N
XLogP0.61
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.61
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]cyclopropanecarboxamide with MolForge

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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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 26762404) 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]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)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]cyclopropanecarboxamide?
The InChIKey is YGBIFCBZMURIJM-LZWOXQAQSA-N. The full InChI is InChI=1S/C19H26N4O3S/c24-17(20-10-15-2-1-7-27-15)6-5-14-9-21-19(26)16-8-13(11-23(14)16)22-18(25)12-3-4-12/h1-2,7,12-14,16H,3-6,8-11H2,(H,20,24)(H,21,26)(H,22,25)/t13-,14+,16-/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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide has a molecular weight of 390.51 g/mol, XLogP of 0.61, 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]cyclopropanecarboxamide is sourced from PubChem (CID 26762404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).