(1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C25H31N3O — CID 98133184

About (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98133184) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 98133184
• Molecular Formula: C25H31N3O
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.25
• IUPAC Name: (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: Cc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2c(C(C)C)[nH]c3ncccc23)cc1
• InChI: InChI=1S/C25H31N3O/c1-16(2)23-22(21-5-4-12-26-24(21)27-23)15-28-19-10-11-20(28)14-25(29,13-19)18-8-6-17(3)7-9-18/h4-9,12,16,19-20,29H,10-11,13-15H2,1-3H3,(H,26,27)/t19-,20-/m0/s1
• InChIKey: CSBLDOHYDLMUIZ-PMACEKPBSA-N
• XLogP: 5.01
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98133184) is (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2c(C(C)C)[nH]c3ncccc23)cc1.

What is the InChIKey of (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is CSBLDOHYDLMUIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31N3O/c1-16(2)23-22(21-5-4-12-26-24(21)27-23)15-28-19-10-11-20(28)14-25(29,13-19)18-8-6-17(3)7-9-18/h4-9,12,16,19-20,29H,10-11,13-15H2,1-3H3,(H,26,27)/t19-,20-/m0/s1.

What are the key properties of (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?

(1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 389.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98133184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).