(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N2O2 — CID 77089383

IUPAC(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CC[C@H](C1)C(=O)N3)CCC2
InChIInChI=1S/C19H26N2O2/c1-2-23-18-9-14-5-3-4-13(14)8-16(18)11-21-10-15-6-7-17(12-21)20-19(15)22/h8-9,15,17H,2-7,10-12H2,1H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyTYUPNZKZHGBRPQ-WBVHZDCISA-N
MW314.43 g/mol
LogP2.28
Rot. Bonds4

About (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 77089383) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID77089383
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CC[C@H](C1)C(=O)N3)CCC2
InChIInChI=1S/C19H26N2O2/c1-2-23-18-9-14-5-3-4-13(14)8-16(18)11-21-10-15-6-7-17(12-21)20-19(15)22/h8-9,15,17H,2-7,10-12H2,1H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyTYUPNZKZHGBRPQ-WBVHZDCISA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 77089383) is (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCOc1cc2c(cc1CN1C[C@@H]3CC[C@H](C1)C(=O)N3)CCC2.
What is the InChIKey of (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is TYUPNZKZHGBRPQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-23-18-9-14-5-3-4-13(14)8-16(18)11-21-10-15-6-7-17(12-21)20-19(15)22/h8-9,15,17H,2-7,10-12H2,1H3,(H,20,22)/t15-,17+/m1/s1.
What are the key properties of (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 314.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 77089383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).