(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride

C16H29Cl2N5O3 — CID 166599878

IUPAC(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride
SMILESCOCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2;;/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23);2*1H/t13-,14+;;/m1../s1
InChIKeyPJBRJMBLGLXCQS-BQFBZIMZSA-N
MW410.35 g/mol
LogP0.58
Rot. Bonds6

About (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride

(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride (PubChem CID 166599878) has the molecular formula C16H29Cl2N5O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride
PubChem CID166599878
Molecular FormulaC16H29Cl2N5O3
Molecular Weight410.35 g/mol
Exact Mass409.16
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride
SMILESCOCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2;;/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23);2*1H/t13-,14+;;/m1../s1
InChIKeyPJBRJMBLGLXCQS-BQFBZIMZSA-N
XLogP0.58
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride (CID 166599878) is (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride is COCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1.Cl.Cl.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride?
The InChIKey is PJBRJMBLGLXCQS-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H27N5O3.2ClH/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2;;/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23);2*1H/t13-,14+;;/m1../s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride?
(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 166599878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).