(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C19H34N6O2 — CID 163139955

IUPAC(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESN[C@H]1C[C@@H]2C(=O)NC[C@H](CCC(=O)N3CCN(C4CCCCN4)CC3)N2C1
InChIInChI=1S/C19H34N6O2/c20-14-11-16-19(27)22-12-15(25(16)13-14)4-5-18(26)24-9-7-23(8-10-24)17-3-1-2-6-21-17/h14-17,21H,1-13,20H2,(H,22,27)/t14-,15-,16+,17?/m0/s1
InChIKeyDEOMLARWTOHWAO-PMRDEQMMSA-N
MW378.52 g/mol
LogP-1.09
Rot. Bonds4

About (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 163139955) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID163139955
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Name(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESN[C@H]1C[C@@H]2C(=O)NC[C@H](CCC(=O)N3CCN(C4CCCCN4)CC3)N2C1
InChIInChI=1S/C19H34N6O2/c20-14-11-16-19(27)22-12-15(25(16)13-14)4-5-18(26)24-9-7-23(8-10-24)17-3-1-2-6-21-17/h14-17,21H,1-13,20H2,(H,22,27)/t14-,15-,16+,17?/m0/s1
InChIKeyDEOMLARWTOHWAO-PMRDEQMMSA-N
XLogP-1.09
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,7S,8aR)-7-amino-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 163154758
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 163172253
(2S,5aS,8aS)-1,6-dimethyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163175996
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(piperidin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163126952
(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360640
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163139850
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
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
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
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-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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 163139955) is (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is N[C@H]1C[C@@H]2C(=O)NC[C@H](CCC(=O)N3CCN(C4CCCCN4)CC3)N2C1.
What is the InChIKey of (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is DEOMLARWTOHWAO-PMRDEQMMSA-N. The full InChI is InChI=1S/C19H34N6O2/c20-14-11-16-19(27)22-12-15(25(16)13-14)4-5-18(26)24-9-7-23(8-10-24)17-3-1-2-6-21-17/h14-17,21H,1-13,20H2,(H,22,27)/t14-,15-,16+,17?/m0/s1.
What are the key properties of (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 378.52 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 163139955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).