1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one

C21H27N3O2 — CID 71696537

IUPAC1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
SMILESCc1ccnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12
InChIInChI=1S/C21H27N3O2/c1-12-3-4-22-20-19(12)17(11-23-20)13(2)5-18(25)24-15-6-14-7-16(24)10-21(26,8-14)9-15/h3-4,11,13-16,26H,5-10H2,1-2H3,(H,22,23)
InChIKeyBWZVWXGJTKIBFK-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.27
Rot. Bonds3

About 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one

1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one (PubChem CID 71696537) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
PubChem CID71696537
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
SMILESCc1ccnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12
InChIInChI=1S/C21H27N3O2/c1-12-3-4-22-20-19(12)17(11-23-20)13(2)5-18(25)24-15-6-14-7-16(24)10-21(26,8-14)9-15/h3-4,11,13-16,26H,5-10H2,1-2H3,(H,22,23)
InChIKeyBWZVWXGJTKIBFK-UHFFFAOYSA-N
XLogP3.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The IUPAC name of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one (CID 71696537) is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The canonical SMILES for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one is Cc1ccnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.
What is the InChIKey of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The InChIKey is BWZVWXGJTKIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-12-3-4-22-20-19(12)17(11-23-20)13(2)5-18(25)24-15-6-14-7-16(24)10-21(26,8-14)9-15/h3-4,11,13-16,26H,5-10H2,1-2H3,(H,22,23).
What are the key properties of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 71696537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).