(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

C23H32F3N5O3 — CID 163144230

IUPAC(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
SMILESCN1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3C[C@H](NCc4ccc(OC(F)(F)F)cc4)CN23)CC1
InChIInChI=1S/C23H32F3N5O3/c1-29-8-10-30(11-9-29)21(32)7-4-18-14-28-22(33)20-12-17(15-31(18)20)27-13-16-2-5-19(6-3-16)34-23(24,25)26/h2-3,5-6,17-18,20,27H,4,7-15H2,1H3,(H,28,33)/t17-,18-,20+/m0/s1
InChIKeyKXOMKWKLGFQOPB-CMKODMSKSA-N
MW483.54 g/mol
LogP1.17
Rot. Bonds7

About (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

(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 (PubChem CID 163144230) has the molecular formula C23H32F3N5O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163144230
Molecular FormulaC23H32F3N5O3
Molecular Weight483.54 g/mol
Exact Mass483.25
IUPAC Name(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
SMILESCN1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3C[C@H](NCc4ccc(OC(F)(F)F)cc4)CN23)CC1
InChIInChI=1S/C23H32F3N5O3/c1-29-8-10-30(11-9-29)21(32)7-4-18-14-28-22(33)20-12-17(15-31(18)20)27-13-16-2-5-19(6-3-16)34-23(24,25)26/h2-3,5-6,17-18,20,27H,4,7-15H2,1H3,(H,28,33)/t17-,18-,20+/m0/s1
InChIKeyKXOMKWKLGFQOPB-CMKODMSKSA-N
XLogP1.17
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

3-[(4R,7S,8aS)-1-oxo-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 45360759
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
3-[7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 75111454
(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)-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
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-[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
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,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
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-[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]methanesulfonamide
CID 74508770
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3C[C@H](NCc4ccc(OC(F)(F)F)cc4)CN23)CC1.
What is the InChIKey of (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?
The InChIKey is KXOMKWKLGFQOPB-CMKODMSKSA-N. The full InChI is InChI=1S/C23H32F3N5O3/c1-29-8-10-30(11-9-29)21(32)7-4-18-14-28-22(33)20-12-17(15-31(18)20)27-13-16-2-5-19(6-3-16)34-23(24,25)26/h2-3,5-6,17-18,20,27H,4,7-15H2,1H3,(H,28,33)/t17-,18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.54 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163144230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).