N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride

C21H30Cl2N6O — CID 171325641

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C21H28N6O.2ClH/c28-21(15-4-3-5-18(9-15)26-13-24-25-14-26)23-12-20-17-8-16(10-22-11-17)19-6-1-2-7-27(19)20;;/h3-5,9,13-14,16-17,19-20,22H,1-2,6-8,10-12H2,(H,23,28);2*1H/t16-,17+,19+,20+;;/m1../s1
InChIKeyXUNPDRGRGMWDAC-HEHNIUINSA-N
MW453.42 g/mol
LogP2.30
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride (PubChem CID 171325641) has the molecular formula C21H30Cl2N6O and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
PubChem CID171325641
Molecular FormulaC21H30Cl2N6O
Molecular Weight453.42 g/mol
Exact Mass452.19
IUPAC NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C21H28N6O.2ClH/c28-21(15-4-3-5-18(9-15)26-13-24-25-14-26)23-12-20-17-8-16(10-22-11-17)19-6-1-2-7-27(19)20;;/h3-5,9,13-14,16-17,19-20,22H,1-2,6-8,10-12H2,(H,23,28);2*1H/t16-,17+,19+,20+;;/m1../s1
InChIKeyXUNPDRGRGMWDAC-HEHNIUINSA-N
XLogP2.30
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 163312935
N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 146042664
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 118765014
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride
CID 171325376
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide;dihydrochloride
CID 171325858
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
CID 171325769
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 171325293
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
CID 171325582
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 125161657
N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 70735953
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride?
The IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride (CID 171325641) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride is Cl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cccc(-n2cnnc2)c1.
What is the InChIKey of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride?
The InChIKey is XUNPDRGRGMWDAC-HEHNIUINSA-N. The full InChI is InChI=1S/C21H28N6O.2ClH/c28-21(15-4-3-5-18(9-15)26-13-24-25-14-26)23-12-20-17-8-16(10-22-11-17)19-6-1-2-7-27(19)20;;/h3-5,9,13-14,16-17,19-20,22H,1-2,6-8,10-12H2,(H,23,28);2*1H/t16-,17+,19+,20+;;/m1../s1.
What are the key properties of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride has a molecular weight of 453.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride is sourced from PubChem (CID 171325641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).