1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H27N3O2 — CID 72874935

IUPAC1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C21H27N3O2/c25-21(17-3-2-16-5-8-22-20(16)11-17)24-13-15-1-4-19(24)14-23(12-15)18-6-9-26-10-7-18/h2-3,5,8,11,15,18-19,22H,1,4,6-7,9-10,12-14H2/t15-,19+/m0/s1
InChIKeyPTBDDMSZKWZKEI-HNAYVOBHSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds2

About 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72874935) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72874935
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C21H27N3O2/c25-21(17-3-2-16-5-8-22-20(16)11-17)24-13-15-1-4-19(24)14-23(12-15)18-6-9-26-10-7-18/h2-3,5,8,11,15,18-19,22H,1,4,6-7,9-10,12-14H2/t15-,19+/m0/s1
InChIKeyPTBDDMSZKWZKEI-HNAYVOBHSA-N
XLogP2.88
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72874935) is 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is PTBDDMSZKWZKEI-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(17-3-2-16-5-8-22-20(16)11-17)24-13-15-1-4-19(24)14-23(12-15)18-6-9-26-10-7-18/h2-3,5,8,11,15,18-19,22H,1,4,6-7,9-10,12-14H2/t15-,19+/m0/s1.
What are the key properties of 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72874935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).