3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one

C18H23N5O2 — CID 72896556

IUPAC3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc[nH]c1=O)C2
InChIInChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-22-7-13-4-5-14(9-22)23(8-13)18(25)15-3-2-6-19-17(15)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t13-,14+/m0/s1
InChIKeyCEIMYRXLYJANST-UONOGXRCSA-N
MW341.42 g/mol
LogP1.14
Rot. Bonds3

About 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one

3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one (PubChem CID 72896556) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
PubChem CID72896556
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc[nH]c1=O)C2
InChIInChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-22-7-13-4-5-14(9-22)23(8-13)18(25)15-3-2-6-19-17(15)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t13-,14+/m0/s1
InChIKeyCEIMYRXLYJANST-UONOGXRCSA-N
XLogP1.14
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 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) is 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc[nH]c1=O)C2.
What is the InChIKey of 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one?
The InChIKey is CEIMYRXLYJANST-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-22-7-13-4-5-14(9-22)23(8-13)18(25)15-3-2-6-19-17(15)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one?
3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one has a molecular weight of 341.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 72896556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).