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

C24H31N3O2 — CID 163758311

IUPAC3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCc1cnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1C1CC1
InChIInChI=1S/C24H31N3O2/c1-13(19-12-26-23-22(19)21(16-3-4-16)14(2)11-25-23)5-20(28)27-17-6-15-7-18(27)10-24(29,8-15)9-17/h11-13,15-18,29H,3-10H2,1-2H3,(H,25,26)
InChIKeyLVZQQHUGRASZME-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.15
Rot. Bonds4

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

3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 163758311) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID163758311
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCc1cnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1C1CC1
InChIInChI=1S/C24H31N3O2/c1-13(19-12-26-23-22(19)21(16-3-4-16)14(2)11-25-23)5-20(28)27-17-6-15-7-18(27)10-24(29,8-15)9-17/h11-13,15-18,29H,3-10H2,1-2H3,(H,25,26)
InChIKeyLVZQQHUGRASZME-UHFFFAOYSA-N
XLogP4.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 163758311) is 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is Cc1cnc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c2c1C1CC1.
What is the InChIKey of 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is LVZQQHUGRASZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-13(19-12-26-23-22(19)21(16-3-4-16)14(2)11-25-23)5-20(28)27-17-6-15-7-18(27)10-24(29,8-15)9-17/h11-13,15-18,29H,3-10H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 393.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 163758311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).