9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C17H27N3O2S — CID 131658515

IUPAC9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)CN2CCN(Cc3ccsc3)CC2C1
InChIInChI=1S/C17H27N3O2S/c1-13(2)20-9-15(17(21)22)8-19-5-4-18(10-16(19)11-20)7-14-3-6-23-12-14/h3,6,12-13,15-16H,4-5,7-11H2,1-2H3,(H,21,22)
InChIKeyJAQZOPBHHSIMFY-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.66
Rot. Bonds4

About 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 131658515) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID131658515
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)CN2CCN(Cc3ccsc3)CC2C1
InChIInChI=1S/C17H27N3O2S/c1-13(2)20-9-15(17(21)22)8-19-5-4-18(10-16(19)11-20)7-14-3-6-23-12-14/h3,6,12-13,15-16H,4-5,7-11H2,1-2H3,(H,21,22)
InChIKeyJAQZOPBHHSIMFY-UHFFFAOYSA-N
XLogP1.66
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Related Compounds

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9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134078691
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134078451
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
7-[(6-methyl-2-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845166
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
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1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 126466991
9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134073652
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 131658515) is 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is CC(C)N1CC(C(=O)O)CN2CCN(Cc3ccsc3)CC2C1.
What is the InChIKey of 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is JAQZOPBHHSIMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(2)20-9-15(17(21)22)8-19-5-4-18(10-16(19)11-20)7-14-3-6-23-12-14/h3,6,12-13,15-16H,4-5,7-11H2,1-2H3,(H,21,22).
What are the key properties of 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 131658515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).