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

C15H25N5O2 — CID 131658712

IUPAC9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCN1CC(C(=O)O)CN2CCN(Cc3nccn3C)CC2C1
InChIInChI=1S/C15H25N5O2/c1-17-7-12(15(21)22)8-20-6-5-19(10-13(20)9-17)11-14-16-3-4-18(14)2/h3-4,12-13H,5-11H2,1-2H3,(H,21,22)
InChIKeyAWBXJZXDEZCBHO-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.45
Rot. Bonds3

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

9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 131658712) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID131658712
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCN1CC(C(=O)O)CN2CCN(Cc3nccn3C)CC2C1
InChIInChI=1S/C15H25N5O2/c1-17-7-12(15(21)22)8-20-6-5-19(10-13(20)9-17)11-14-16-3-4-18(14)2/h3-4,12-13H,5-11H2,1-2H3,(H,21,22)
InChIKeyAWBXJZXDEZCBHO-UHFFFAOYSA-N
XLogP-0.45
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127245439
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968218
[(3S)-1-cyclopentylpiperidin-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97202242
1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 72858575
tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97071790
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 110258642
N-benzyl-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 45247244
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 131658712) is 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-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-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is CN1CC(C(=O)O)CN2CCN(Cc3nccn3C)CC2C1.
What is the InChIKey of 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is AWBXJZXDEZCBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-17-7-12(15(21)22)8-20-6-5-19(10-13(20)9-17)11-14-16-3-4-18(14)2/h3-4,12-13H,5-11H2,1-2H3,(H,21,22).
What are the key properties of 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 307.40 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 131658712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).