3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

C22H24N4O — CID 119637364

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC4CCC(C3)N4)ccc2n1-c1ccccc1
InChIInChI=1S/C22H24N4O/c1-15-23-20-13-16(7-10-21(20)26(15)19-5-3-2-4-6-19)22(27)25-12-11-17-8-9-18(14-25)24-17/h2-7,10,13,17-18,24H,8-9,11-12,14H2,1H3
InChIKeyVXNUMCYNZPTADC-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.30
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (PubChem CID 119637364) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
PubChem CID119637364
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC4CCC(C3)N4)ccc2n1-c1ccccc1
InChIInChI=1S/C22H24N4O/c1-15-23-20-13-16(7-10-21(20)26(15)19-5-3-2-4-6-19)22(27)25-12-11-17-8-9-18(14-25)24-17/h2-7,10,13,17-18,24H,8-9,11-12,14H2,1H3
InChIKeyVXNUMCYNZPTADC-UHFFFAOYSA-N
XLogP3.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (CID 119637364) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCC4CCC(C3)N4)ccc2n1-c1ccccc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The InChIKey is VXNUMCYNZPTADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15-23-20-13-16(7-10-21(20)26(15)19-5-3-2-4-6-19)22(27)25-12-11-17-8-9-18(14-25)24-17/h2-7,10,13,17-18,24H,8-9,11-12,14H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 119637364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).