2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H23N7O — CID 70747511

IUPAC2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C19H23N7O/c1-12-18(21-11-20-12)10-25-7-13-2-4-15(9-25)26(8-13)19(27)14-3-5-16-17(6-14)23-24-22-16/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,20,21)(H,22,23,24)/t13-,15+/m0/s1
InChIKeySKBUMRZHUJUZNL-DZGCQCFKSA-N
MW365.44 g/mol
LogP1.73
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70747511) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70747511
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C19H23N7O/c1-12-18(21-11-20-12)10-25-7-13-2-4-15(9-25)26(8-13)19(27)14-3-5-16-17(6-14)23-24-22-16/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,20,21)(H,22,23,24)/t13-,15+/m0/s1
InChIKeySKBUMRZHUJUZNL-DZGCQCFKSA-N
XLogP1.73
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinolin-6-ylmethanone
CID 133125355
(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70753048
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72896556
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854618
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133130303
4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72864928
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 70724050
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72867908
2-methyl-5-[2-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 133117869
1-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 72912470
[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
CID 72901655

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70747511) is 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is SKBUMRZHUJUZNL-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H23N7O/c1-12-18(21-11-20-12)10-25-7-13-2-4-15(9-25)26(8-13)19(27)14-3-5-16-17(6-14)23-24-22-16/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,20,21)(H,22,23,24)/t13-,15+/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 365.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70747511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).