(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C26H31N5O3 — CID 102166786

IUPAC(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H]1NC(=O)[C@H]2CN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)CCN2C1=O
InChIInChI=1S/C26H31N5O3/c1-19-25(33)31-17-16-30(18-22(31)24(32)27-19)23(20-8-4-2-5-9-20)26(34)29-14-12-28(13-15-29)21-10-6-3-7-11-21/h2-11,19,22-23H,12-18H2,1H3,(H,27,32)/t19-,22+,23?/m0/s1
InChIKeyWFDKHFDTCYXABW-BEUBQONESA-N
MW461.57 g/mol
LogP1.11
Rot. Bonds4

About (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 102166786) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID102166786
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@@H]1NC(=O)[C@H]2CN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)CCN2C1=O
InChIInChI=1S/C26H31N5O3/c1-19-25(33)31-17-16-30(18-22(31)24(32)27-19)23(20-8-4-2-5-9-20)26(34)29-14-12-28(13-15-29)21-10-6-3-7-11-21/h2-11,19,22-23H,12-18H2,1H3,(H,27,32)/t19-,22+,23?/m0/s1
InChIKeyWFDKHFDTCYXABW-BEUBQONESA-N
XLogP1.11
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S,9aR)-7-methyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 102166787
(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 101493997
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-[4-(3-methylphenyl)piperazin-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 18124629
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 43013060
1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxylic acid
CID 119349525
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461494
(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126461314
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248828

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 102166786) is (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@@H]1NC(=O)[C@H]2CN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is WFDKHFDTCYXABW-BEUBQONESA-N. The full InChI is InChI=1S/C26H31N5O3/c1-19-25(33)31-17-16-30(18-22(31)24(32)27-19)23(20-8-4-2-5-9-20)26(34)29-14-12-28(13-15-29)21-10-6-3-7-11-21/h2-11,19,22-23H,12-18H2,1H3,(H,27,32)/t19-,22+,23?/m0/s1.
What are the key properties of (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 461.57 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 102166786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).