(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C21H27N5O3 — CID 56856634

IUPAC(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cn1
InChIInChI=1S/C21H27N5O3/c1-14(2)19-21(28)25-9-8-24(13-17(25)20(27)23-19)11-15-10-22-26(12-15)16-6-4-5-7-18(16)29-3/h4-7,10,12,14,17,19H,8-9,11,13H2,1-3H3,(H,23,27)/t17-,19+/m1/s1
InChIKeyWVQURHOYVMMWPD-MJGOQNOKSA-N
MW397.48 g/mol
LogP1.05
Rot. Bonds5

About (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56856634) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56856634
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cn1
InChIInChI=1S/C21H27N5O3/c1-14(2)19-21(28)25-9-8-24(13-17(25)20(27)23-19)11-15-10-22-26(12-15)16-6-4-5-7-18(16)29-3/h4-7,10,12,14,17,19H,8-9,11,13H2,1-3H3,(H,23,27)/t17-,19+/m1/s1
InChIKeyWVQURHOYVMMWPD-MJGOQNOKSA-N
XLogP1.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179
(7S,9aR)-7-ethyl-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856127
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852323
(7S,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856996
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856756
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
(3R)-1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99946181
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855059
8-methoxy-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.2.1]octane
CID 156609533
1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 74230143
2-[4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45198197
(7R,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461447

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56856634) is (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cn1.
What is the InChIKey of (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is WVQURHOYVMMWPD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(2)19-21(28)25-9-8-24(13-17(25)20(27)23-19)11-15-10-22-26(12-15)16-6-4-5-7-18(16)29-3/h4-7,10,12,14,17,19H,8-9,11,13H2,1-3H3,(H,23,27)/t17-,19+/m1/s1.
What are the key properties of (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 397.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56856634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).