(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione

C12H21N3O3 — CID 162845582

IUPAC(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione
SMILESCC(C)C[C@H]1C(=O)N2NC[C@H](O)C[C@@H]2C(=O)N1C
InChIInChI=1S/C12H21N3O3/c1-7(2)4-9-12(18)15-10(11(17)14(9)3)5-8(16)6-13-15/h7-10,13,16H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyRDIKDXRFCBJCPL-KXUCPTDWSA-N
MW255.32 g/mol
LogP-0.66
Rot. Bonds2

About (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione

(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione (PubChem CID 162845582) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione.

Molecular Properties

Compound Name(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione
PubChem CID162845582
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione
SMILESCC(C)C[C@H]1C(=O)N2NC[C@H](O)C[C@@H]2C(=O)N1C
InChIInChI=1S/C12H21N3O3/c1-7(2)4-9-12(18)15-10(11(17)14(9)3)5-8(16)6-13-15/h7-10,13,16H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyRDIKDXRFCBJCPL-KXUCPTDWSA-N
XLogP-0.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 163056867
(1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 162989880
(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 102011417
(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 102127459
(7S,9aR)-N-cyclohexyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56854247
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970
4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-1-methyl-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 77456608
(5S,10S,13R,15R,23S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylhepta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
CID 22833224
(3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 126755549
3,6-bis(3,3-dichloro-2-methylpropyl)-1,4-dimethylpiperazine-2,5-dione
CID 73175243

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione?
The IUPAC name of (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione (CID 162845582) is (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione.
What is the SMILES notation for (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione?
The canonical SMILES for (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione is CC(C)C[C@H]1C(=O)N2NC[C@H](O)C[C@@H]2C(=O)N1C.
What is the InChIKey of (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione?
The InChIKey is RDIKDXRFCBJCPL-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-7(2)4-9-12(18)15-10(11(17)14(9)3)5-8(16)6-13-15/h7-10,13,16H,4-6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione?
(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione has a molecular weight of 255.32 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione is sourced from PubChem (CID 162845582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).