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

C24H28N4O4 — CID 74508858

IUPACN-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC3C(=O)NCC(CCC(=O)Nc4ccccc4)N3C2)cc1
InChIInChI=1S/C24H28N4O4/c1-32-20-10-7-16(8-11-20)23(30)27-18-13-21-24(31)25-14-19(28(21)15-18)9-12-22(29)26-17-5-3-2-4-6-17/h2-8,10-11,18-19,21H,9,12-15H2,1H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyOUIQALAEZKUFCA-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.79
Rot. Bonds7

About 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

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 (PubChem CID 74508858) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
PubChem CID74508858
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC3C(=O)NCC(CCC(=O)Nc4ccccc4)N3C2)cc1
InChIInChI=1S/C24H28N4O4/c1-32-20-10-7-16(8-11-20)23(30)27-18-13-21-24(31)25-14-19(28(21)15-18)9-12-22(29)26-17-5-3-2-4-6-17/h2-8,10-11,18-19,21H,9,12-15H2,1H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyOUIQALAEZKUFCA-UHFFFAOYSA-N
XLogP1.79
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 26762656
N,N-diethyl-3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74509107
N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25339129
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
3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 74508841
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
N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25317685
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
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 163138905
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-[(4R,7S,8aS)-4-[3-(cyclopropylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 26762735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)NC2CC3C(=O)NCC(CCC(=O)Nc4ccccc4)N3C2)cc1.
What is the InChIKey of 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?
The InChIKey is OUIQALAEZKUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-32-20-10-7-16(8-11-20)23(30)27-18-13-21-24(31)25-14-19(28(21)15-18)9-12-22(29)26-17-5-3-2-4-6-17/h2-8,10-11,18-19,21H,9,12-15H2,1H3,(H,25,31)(H,26,29)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 436.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74508858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).