(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H30N6O2S — CID 56852340

IUPAC(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12
InChIInChI=1S/C22H30N6O2S/c29-21-20-14-27(13-18-5-4-17(31-18)12-26-6-2-1-3-7-26)8-9-28(20)22(30)19(25-21)10-16-11-23-15-24-16/h4-5,11,15,19-20H,1-3,6-10,12-14H2,(H,23,24)(H,25,29)/t19-,20+/m0/s1
InChIKeyQHDKMRKNCPOPFU-VQTJNVASSA-N
MW442.59 g/mol
LogP1.21
Rot. Bonds6

About (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852340) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852340
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12
InChIInChI=1S/C22H30N6O2S/c29-21-20-14-27(13-18-5-4-17(31-18)12-26-6-2-1-3-7-26)8-9-28(20)22(30)19(25-21)10-16-11-23-15-24-16/h4-5,11,15,19-20H,1-3,6-10,12-14H2,(H,23,24)(H,25,29)/t19-,20+/m0/s1
InChIKeyQHDKMRKNCPOPFU-VQTJNVASSA-N
XLogP1.21
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852340) is (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is QHDKMRKNCPOPFU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N6O2S/c29-21-20-14-27(13-18-5-4-17(31-18)12-26-6-2-1-3-7-26)8-9-28(20)22(30)19(25-21)10-16-11-23-15-24-16/h4-5,11,15,19-20H,1-3,6-10,12-14H2,(H,23,24)(H,25,29)/t19-,20+/m0/s1.
What are the key properties of (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 442.59 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).