7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H35N5O2 — CID 75111431

IUPAC7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)c1ccc(CNC2CC3C(=O)NCC(CCC(=O)N4CCCC4)N3C2)cc1
InChIInChI=1S/C23H35N5O2/c1-26(2)19-7-5-17(6-8-19)14-24-18-13-21-23(30)25-15-20(28(21)16-18)9-10-22(29)27-11-3-4-12-27/h5-8,18,20-21,24H,3-4,9-16H2,1-2H3,(H,25,30)
InChIKeyDEVQMOUKTGKQFI-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.19
Rot. Bonds7

About 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 75111431) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID75111431
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)c1ccc(CNC2CC3C(=O)NCC(CCC(=O)N4CCCC4)N3C2)cc1
InChIInChI=1S/C23H35N5O2/c1-26(2)19-7-5-17(6-8-19)14-24-18-13-21-23(30)25-15-20(28(21)16-18)9-10-22(29)27-11-3-4-12-27/h5-8,18,20-21,24H,3-4,9-16H2,1-2H3,(H,25,30)
InChIKeyDEVQMOUKTGKQFI-UHFFFAOYSA-N
XLogP1.19
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

3-[7-[[4-(dimethylamino)phenyl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 75111543
(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163124258
(4R,7S,8aS)-4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-7-[(4-methoxyphenyl)methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360775
(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 162801902
(4S,7S,8aR)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163144230
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
(4R,7S,8aS)-7-[(3-chlorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360713
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
1-[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 74508636
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide
CID 163168739
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-(4-chlorophenyl)thiourea
CID 162796573

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 75111431) is 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CN(C)c1ccc(CNC2CC3C(=O)NCC(CCC(=O)N4CCCC4)N3C2)cc1.
What is the InChIKey of 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is DEVQMOUKTGKQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-26(2)19-7-5-17(6-8-19)14-24-18-13-21-23(30)25-15-20(28(21)16-18)9-10-22(29)27-11-3-4-12-27/h5-8,18,20-21,24H,3-4,9-16H2,1-2H3,(H,25,30).
What are the key properties of 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 413.57 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 75111431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).