3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one

C24H34ClN3O3 — CID 123633663

IUPAC3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one
SMILESCOc1cnc2[nH]cc(C(C)(C)CC(=O)N3C(CCO)CC4(C)CCCC3C4)c2c1Cl
InChIInChI=1S/C24H34ClN3O3/c1-23(2,17-13-26-22-20(17)21(25)18(31-4)14-27-22)12-19(30)28-15-6-5-8-24(3,10-15)11-16(28)7-9-29/h13-16,29H,5-12H2,1-4H3,(H,26,27)
InChIKeyJJPWGIKZLGCCCO-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.82
Rot. Bonds6

About 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one

3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one (PubChem CID 123633663) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one
PubChem CID123633663
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one
SMILESCOc1cnc2[nH]cc(C(C)(C)CC(=O)N3C(CCO)CC4(C)CCCC3C4)c2c1Cl
InChIInChI=1S/C24H34ClN3O3/c1-23(2,17-13-26-22-20(17)21(25)18(31-4)14-27-22)12-19(30)28-15-6-5-8-24(3,10-15)11-16(28)7-9-29/h13-16,29H,5-12H2,1-4H3,(H,26,27)
InChIKeyJJPWGIKZLGCCCO-UHFFFAOYSA-N
XLogP4.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one?
The IUPAC name of 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one (CID 123633663) is 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one is COc1cnc2[nH]cc(C(C)(C)CC(=O)N3C(CCO)CC4(C)CCCC3C4)c2c1Cl.
What is the InChIKey of 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one?
The InChIKey is JJPWGIKZLGCCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-23(2,17-13-26-22-20(17)21(25)18(31-4)14-27-22)12-19(30)28-15-6-5-8-24(3,10-15)11-16(28)7-9-29/h13-16,29H,5-12H2,1-4H3,(H,26,27).
What are the key properties of 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one?
3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one has a molecular weight of 448.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123633663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).