N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide

C18H22N4O4 — CID 74508986

IUPACN-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide
SMILESC#CCNC(=O)CCC1CNC(=O)C2CC(NC(=O)c3ccco3)CN12
InChIInChI=1S/C18H22N4O4/c1-2-7-19-16(23)6-5-13-10-20-17(24)14-9-12(11-22(13)14)21-18(25)15-4-3-8-26-15/h1,3-4,8,12-14H,5-7,9-11H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyOYVJQJAUEPALFV-UHFFFAOYSA-N
MW358.40 g/mol
LogP-0.52
Rot. Bonds6

About N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide

N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide (PubChem CID 74508986) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide
PubChem CID74508986
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide
SMILESC#CCNC(=O)CCC1CNC(=O)C2CC(NC(=O)c3ccco3)CN12
InChIInChI=1S/C18H22N4O4/c1-2-7-19-16(23)6-5-13-10-20-17(24)14-9-12(11-22(13)14)21-18(25)15-4-3-8-26-15/h1,3-4,8,12-14H,5-7,9-11H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyOYVJQJAUEPALFV-UHFFFAOYSA-N
XLogP-0.52
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide with MolForge

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Related Compounds

3-[(4R,7S,8aS)-1-oxo-7-(phenylcarbamothioylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-prop-2-ynylpropanamide
CID 26762890
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 25339157
N-[4-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74443286
N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74443308
3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 163183283
4-(dimethylamino)-N-[1-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74508787
N-benzyl-3-[7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 75111459
N-[4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 74509074
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 26762274
N-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 74508858
3-[(4S,7S,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 162799055
3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122138

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide?
The IUPAC name of N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide (CID 74508986) is N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide is C#CCNC(=O)CCC1CNC(=O)C2CC(NC(=O)c3ccco3)CN12.
What is the InChIKey of N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide?
The InChIKey is OYVJQJAUEPALFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-7-19-16(23)6-5-13-10-20-17(24)14-9-12(11-22(13)14)21-18(25)15-4-3-8-26-15/h1,3-4,8,12-14H,5-7,9-11H2,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide?
N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide is sourced from PubChem (CID 74508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).