(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

C20H25N5O3 — CID 56852323

IUPAC(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
SMILESCOc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)cn1
InChIInChI=1S/C20H25N5O3/c1-14-19(26)24-9-8-23(13-17(24)20(27)22(14)2)11-15-10-21-25(12-15)16-6-4-5-7-18(16)28-3/h4-7,10,12,14,17H,8-9,11,13H2,1-3H3/t14-,17+/m0/s1
InChIKeyOTEFJBSQEMZDDK-WMLDXEAASA-N
MW383.45 g/mol
LogP0.75
Rot. Bonds4

About (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

(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 (PubChem CID 56852323) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56852323
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(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
SMILESCOc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)cn1
InChIInChI=1S/C20H25N5O3/c1-14-19(26)24-9-8-23(13-17(24)20(27)22(14)2)11-15-10-21-25(12-15)16-6-4-5-7-18(16)28-3/h4-7,10,12,14,17H,8-9,11,13H2,1-3H3/t14-,17+/m0/s1
InChIKeyOTEFJBSQEMZDDK-WMLDXEAASA-N
XLogP0.75
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856634
(7S,9aR)-7-benzyl-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853964
(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
8-methoxy-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.2.1]octane
CID 156609533
2-[(2S)-1-cyclopentyl-4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 28925095
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857653
(3R)-1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99946181
(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
4-[4-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]sulfonylmorpholine
CID 131935843
4-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-yl]morpholine
CID 45219237
8-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74235732

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)cn1.
What is the InChIKey of (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?
The InChIKey is OTEFJBSQEMZDDK-WMLDXEAASA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-19(26)24-9-8-23(13-17(24)20(27)22(14)2)11-15-10-21-25(12-15)16-6-4-5-7-18(16)28-3/h4-7,10,12,14,17H,8-9,11,13H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.45 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 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]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).