(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C18H27N3O3S — CID 125158161

IUPAC(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCCCCSCc1cc(C(=O)N2CCN3CCNC(=O)[C@H]3C2)oc1C
InChIInChI=1S/C18H27N3O3S/c1-3-4-9-25-12-14-10-16(24-13(14)2)18(23)21-8-7-20-6-5-19-17(22)15(20)11-21/h10,15H,3-9,11-12H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyIOBKGPFLPNTTDP-OAHLLOKOSA-N
MW365.50 g/mol
LogP1.88
Rot. Bonds6

About (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 125158161) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID125158161
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCCCCSCc1cc(C(=O)N2CCN3CCNC(=O)[C@H]3C2)oc1C
InChIInChI=1S/C18H27N3O3S/c1-3-4-9-25-12-14-10-16(24-13(14)2)18(23)21-8-7-20-6-5-19-17(22)15(20)11-21/h10,15H,3-9,11-12H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyIOBKGPFLPNTTDP-OAHLLOKOSA-N
XLogP1.88
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one 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

1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 118789604
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86284670
1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70706508
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 118763260
(9aR)-2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95143432
2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50980143
4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
CID 90649760
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95147563
2-(2-methoxy-6-methylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50985377

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 125158161) is (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is CCCCSCc1cc(C(=O)N2CCN3CCNC(=O)[C@H]3C2)oc1C.
What is the InChIKey of (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is IOBKGPFLPNTTDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-3-4-9-25-12-14-10-16(24-13(14)2)18(23)21-8-7-20-6-5-19-17(22)15(20)11-21/h10,15H,3-9,11-12H2,1-2H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 365.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 125158161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).