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

C22H33Cl2N5O — CID 171325376

IUPACN-[[(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
SMILESCc1nc2ccc(CC(=O)NC[C@H]3[C@@H]4CNC[C@@H](C4)[C@@H]4CCCCN43)cc2[nH]1.Cl.Cl
InChIInChI=1S/C22H31N5O.2ClH/c1-14-25-18-6-5-15(8-19(18)26-14)9-22(28)24-13-21-17-10-16(11-23-12-17)20-4-2-3-7-27(20)21;;/h5-6,8,16-17,20-21,23H,2-4,7,9-13H2,1H3,(H,24,28)(H,25,26);2*1H/t16-,17+,20+,21+;;/m1../s1
InChIKeyPECGFWQPSDCJMR-YPBPTEPASA-N
MW454.45 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 171325376) has the molecular formula C22H33Cl2N5O and a molecular weight of 454.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171325376
Molecular FormulaC22H33Cl2N5O
Molecular Weight454.45 g/mol
Exact Mass453.21
IUPAC NameN-[[(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
SMILESCc1nc2ccc(CC(=O)NC[C@H]3[C@@H]4CNC[C@@H](C4)[C@@H]4CCCCN43)cc2[nH]1.Cl.Cl
InChIInChI=1S/C22H31N5O.2ClH/c1-14-25-18-6-5-15(8-19(18)26-14)9-22(28)24-13-21-17-10-16(11-23-12-17)20-4-2-3-7-27(20)21;;/h5-6,8,16-17,20-21,23H,2-4,7,9-13H2,1H3,(H,24,28)(H,25,26);2*1H/t16-,17+,20+,21+;;/m1../s1
InChIKeyPECGFWQPSDCJMR-YPBPTEPASA-N
XLogP2.84
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325100
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
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
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
1-cyclohexyl-3-[(2-methyl-3H-benzimidazol-5-yl)methyl]urea
CID 110775448
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
2-(4-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 110785613
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 56870014

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]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccc(CC(=O)NC[C@H]3[C@@H]4CNC[C@@H](C4)[C@@H]4CCCCN43)cc2[nH]1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is PECGFWQPSDCJMR-YPBPTEPASA-N. The full InChI is InChI=1S/C22H31N5O.2ClH/c1-14-25-18-6-5-15(8-19(18)26-14)9-22(28)24-13-21-17-10-16(11-23-12-17)20-4-2-3-7-27(20)21;;/h5-6,8,16-17,20-21,23H,2-4,7,9-13H2,1H3,(H,24,28)(H,25,26);2*1H/t16-,17+,20+,21+;;/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]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride?
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 has a molecular weight of 454.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride is sourced from PubChem (CID 171325376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).