(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride

C19H30Cl2N8O2 — CID 166599114

IUPAC(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CN(C2CCOCC2)C1
InChIInChI=1S/C19H28N8O2.2ClH/c20-14-2-1-13(11-27(12-14)15-3-7-29-8-4-15)19(28)23-10-17-24-18(26-25-17)16-9-21-5-6-22-16;;/h5-6,9,13-15H,1-4,7-8,10-12,20H2,(H,23,28)(H,24,25,26);2*1H/t13-,14+;;/m1../s1
InChIKeyYEISHLSHSYEQAI-BQFBZIMZSA-N
MW473.41 g/mol
LogP0.94
Rot. Bonds5

About (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride

(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride (PubChem CID 166599114) has the molecular formula C19H30Cl2N8O2 and a molecular weight of 473.41 g/mol. Its IUPAC name is (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
PubChem CID166599114
Molecular FormulaC19H30Cl2N8O2
Molecular Weight473.41 g/mol
Exact Mass472.19
IUPAC Name(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CN(C2CCOCC2)C1
InChIInChI=1S/C19H28N8O2.2ClH/c20-14-2-1-13(11-27(12-14)15-3-7-29-8-4-15)19(28)23-10-17-24-18(26-25-17)16-9-21-5-6-22-16;;/h5-6,9,13-15H,1-4,7-8,10-12,20H2,(H,23,28)(H,24,25,26);2*1H/t13-,14+;;/m1../s1
InChIKeyYEISHLSHSYEQAI-BQFBZIMZSA-N
XLogP0.94
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820834
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 154818588
(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165420903
(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
CID 166598145
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 165417585
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
CID 154905677
2-[[(2S)-oxan-2-yl]methoxy]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 99972011
2-(oxan-2-ylmethoxy)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 86284175
(4R)-2-oxo-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 126436950
(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165427351
7-fluoro-2-oxo-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 119064166

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride (CID 166599114) is (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride is Cl.Cl.N[C@H]1CC[C@@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride?
The InChIKey is YEISHLSHSYEQAI-BQFBZIMZSA-N. The full InChI is InChI=1S/C19H28N8O2.2ClH/c20-14-2-1-13(11-27(12-14)15-3-7-29-8-4-15)19(28)23-10-17-24-18(26-25-17)16-9-21-5-6-22-16;;/h5-6,9,13-15H,1-4,7-8,10-12,20H2,(H,23,28)(H,24,25,26);2*1H/t13-,14+;;/m1../s1.
What are the key properties of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride?
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride has a molecular weight of 473.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 166599114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).