(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C20H25N5O3 — CID 95140203

IUPAC(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1Cn1cccn1
InChIInChI=1S/C20H25N5O3/c1-22-14-19(26)25-9-8-23(13-17(25)20(22)27)11-15-4-5-18(28-2)16(10-15)12-24-7-3-6-21-24/h3-7,10,17H,8-9,11-14H2,1-2H3/t17-/m1/s1
InChIKeyJQZVQXGPQGDJQS-QGZVFWFLSA-N
MW383.45 g/mol
LogP0.42
Rot. Bonds5

About (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95140203) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95140203
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1Cn1cccn1
InChIInChI=1S/C20H25N5O3/c1-22-14-19(26)25-9-8-23(13-17(25)20(22)27)11-15-4-5-18(28-2)16(10-15)12-24-7-3-6-21-24/h3-7,10,17H,8-9,11-14H2,1-2H3/t17-/m1/s1
InChIKeyJQZVQXGPQGDJQS-QGZVFWFLSA-N
XLogP0.42
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(9aR)-2-[[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95130582
2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 50971080
(5R)-7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95897451
2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45220941
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95225232
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
1-cyclopentyl-4-[[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazin-2-one
CID 46981248
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46965834
6-[4-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 131909865
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CID 90650492

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95140203) is (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is COc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1Cn1cccn1.
What is the InChIKey of (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is JQZVQXGPQGDJQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-22-14-19(26)25-9-8-23(13-17(25)20(22)27)11-15-4-5-18(28-2)16(10-15)12-24-7-3-6-21-24/h3-7,10,17H,8-9,11-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-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 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95140203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).