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

C17H25N7O — CID 133125955

IUPAC1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCn1cncn1)C2
InChIInChI=1S/C17H25N7O/c1-13-16(20-11-19-13)9-22-6-14-2-3-15(8-22)24(7-14)17(25)4-5-23-12-18-10-21-23/h10-12,14-15H,2-9H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyNIXKCBHFJQHJIJ-CABCVRRESA-N
MW343.44 g/mol
LogP0.82
Rot. Bonds5

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

1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 133125955) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID133125955
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCn1cncn1)C2
InChIInChI=1S/C17H25N7O/c1-13-16(20-11-19-13)9-22-6-14-2-3-15(8-22)24(7-14)17(25)4-5-23-12-18-10-21-23/h10-12,14-15H,2-9H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyNIXKCBHFJQHJIJ-CABCVRRESA-N
XLogP0.82
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 133125955) is 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(C(=O)CCn1cncn1)C2.
What is the InChIKey of 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is NIXKCBHFJQHJIJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N7O/c1-13-16(20-11-19-13)9-22-6-14-2-3-15(8-22)24(7-14)17(25)4-5-23-12-18-10-21-23/h10-12,14-15H,2-9H2,1H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 343.44 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 133125955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).