[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone

C21H25N3O — CID 72928172

IUPAC[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2
InChIInChI=1S/C21H25N3O/c25-21(20-6-3-9-22-20)24-13-15-7-8-18(24)14-23(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19,22H,7-8,10-14H2/t15-,18+/m0/s1
InChIKeyCZTUNMFQIQOTBU-MAUKXSAKSA-N
MW335.45 g/mol
LogP2.72
Rot. Bonds2

About [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone

[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 72928172) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID72928172
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2
InChIInChI=1S/C21H25N3O/c25-21(20-6-3-9-22-20)24-13-15-7-8-18(24)14-23(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19,22H,7-8,10-14H2/t15-,18+/m0/s1
InChIKeyCZTUNMFQIQOTBU-MAUKXSAKSA-N
XLogP2.72
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone (CID 72928172) is [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2.
What is the InChIKey of [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is CZTUNMFQIQOTBU-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(20-6-3-9-22-20)24-13-15-7-8-18(24)14-23(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19,22H,7-8,10-14H2/t15-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone?
[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 72928172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).