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

C19H25N5O2 — CID 70724050

IUPAC1-[(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
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)C(=O)c1cccn1C)C2
InChIInChI=1S/C19H25N5O2/c1-13-16(21-12-20-13)11-23-8-14-5-6-15(10-23)24(9-14)19(26)18(25)17-4-3-7-22(17)2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyOTKWCCMPFLEXOY-LSDHHAIUSA-N
MW355.44 g/mol
LogP1.36
Rot. Bonds4

About 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

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 (PubChem CID 70724050) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70724050
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[(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
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)C(=O)c1cccn1C)C2
InChIInChI=1S/C19H25N5O2/c1-13-16(21-12-20-13)11-23-8-14-5-6-15(10-23)24(9-14)19(26)18(25)17-4-3-7-22(17)2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyOTKWCCMPFLEXOY-LSDHHAIUSA-N
XLogP1.36
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)C(=O)c1cccn1C)C2.
What is the InChIKey of 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?
The InChIKey is OTKWCCMPFLEXOY-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-16(21-12-20-13)11-23-8-14-5-6-15(10-23)24(9-14)19(26)18(25)17-4-3-7-22(17)2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70724050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).