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

C18H27N3O2S — CID 134078451

IUPAC9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)C1CN(CC2CC2)CC2CN(Cc3cccs3)CCN2C1
InChIInChI=1S/C18H27N3O2S/c22-18(23)15-9-20(8-14-3-4-14)12-16-11-19(5-6-21(16)10-15)13-17-2-1-7-24-17/h1-2,7,14-16H,3-6,8-13H2,(H,22,23)
InChIKeyLOKHXFVUZJAFSQ-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.66
Rot. Bonds5

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

9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 134078451) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID134078451
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)C1CN(CC2CC2)CC2CN(Cc3cccs3)CCN2C1
InChIInChI=1S/C18H27N3O2S/c22-18(23)15-9-20(8-14-3-4-14)12-16-11-19(5-6-21(16)10-15)13-17-2-1-7-24-17/h1-2,7,14-16H,3-6,8-13H2,(H,22,23)
InChIKeyLOKHXFVUZJAFSQ-UHFFFAOYSA-N
XLogP1.66
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(cyclopropylmethyl)-2-(thiophen-2-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

1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 156608361
1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid
CID 122046802
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
(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824639
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
3-(chloromethyl)-1-(thiophen-2-ylmethyl)pyrrolidine
CID 63388749
1-benzyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-3-carboxamide
CID 49214275
N-methyl-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 78808493
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-(2-fluorophenyl)-4-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]piperazine
CID 92689876
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

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 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) is 9-(cyclopropylmethyl)-2-(thiophen-2-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-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is O=C(O)C1CN(CC2CC2)CC2CN(Cc3cccs3)CCN2C1.
What is the InChIKey of 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is LOKHXFVUZJAFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-18(23)15-9-20(8-14-3-4-14)12-16-11-19(5-6-21(16)10-15)13-17-2-1-7-24-17/h1-2,7,14-16H,3-6,8-13H2,(H,22,23).
What are the key properties of 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 349.50 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 134078451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).