(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

C19H27N3O4 — CID 95130582

IUPAC(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
SMILESCC(C)Oc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1CO
InChIInChI=1S/C19H27N3O4/c1-13(2)26-17-5-4-14(8-15(17)12-23)9-21-6-7-22-16(10-21)19(25)20(3)11-18(22)24/h4-5,8,13,16,23H,6-7,9-12H2,1-3H3/t16-/m1/s1
InChIKeyLBFKGXPNAKYLMO-MRXNPFEDSA-N
MW361.44 g/mol
LogP0.45
Rot. Bonds5

About (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

(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 (PubChem CID 95130582) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95130582
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(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
SMILESCC(C)Oc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1CO
InChIInChI=1S/C19H27N3O4/c1-13(2)26-17-5-4-14(8-15(17)12-23)9-21-6-7-22-16(10-21)19(25)20(3)11-18(22)24/h4-5,8,13,16,23H,6-7,9-12H2,1-3H3/t16-/m1/s1
InChIKeyLBFKGXPNAKYLMO-MRXNPFEDSA-N
XLogP0.45
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(3R,4R)-1-[[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 30675368
[5-[[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
CID 72931309
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
(9aR)-2-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95208965
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95225232
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70775733
4-[3-[(9aR)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]propoxy]benzamide
CID 124750090
1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137339902
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
CID 97131931

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1CO.
What is the InChIKey of (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?
The InChIKey is LBFKGXPNAKYLMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)26-17-5-4-14(8-15(17)12-23)9-21-6-7-22-16(10-21)19(25)20(3)11-18(22)24/h4-5,8,13,16,23H,6-7,9-12H2,1-3H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95130582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).