(S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol

C32H49N3O2Si — CID 167681601

About (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol

(S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol (PubChem CID 167681601) has the molecular formula C32H49N3O2Si and a molecular weight of 535.85 g/mol. Its IUPAC name is (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol.

Molecular Properties

• Compound Name: (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol
• PubChem CID: 167681601
• Molecular Formula: C32H49N3O2Si
• Molecular Weight: 535.85 g/mol
• Exact Mass: 535.36
• IUPAC Name: (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol
• SMILES: COc1ccc(CN2CC[C@H](C)C([C@H](O)c3c(C)cnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)C2)cc1
• InChI: InChI=1S/C32H49N3O2Si/c1-21(2)38(22(3)4,23(5)6)35-17-15-28-30(25(8)18-33-32(28)35)31(36)29-20-34(16-14-24(29)7)19-26-10-12-27(37-9)13-11-26/h10-13,15,17-18,21-24,29,31,36H,14,16,19-20H2,1-9H3/t24-,29?,31-/m0/s1
• InChIKey: ICJWBXIPOBCFLK-LLFGWEGASA-N
• XLogP: 7.57
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.85
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol?

The IUPAC name of (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol (CID 167681601) is (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol.

What is the SMILES notation for (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol?

The canonical SMILES for (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol is COc1ccc(CN2CC[C@H](C)C([C@H](O)c3c(C)cnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)C2)cc1.

What is the InChIKey of (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol?

The InChIKey is ICJWBXIPOBCFLK-LLFGWEGASA-N. The full InChI is InChI=1S/C32H49N3O2Si/c1-21(2)38(22(3)4,23(5)6)35-17-15-28-30(25(8)18-33-32(28)35)31(36)29-20-34(16-14-24(29)7)19-26-10-12-27(37-9)13-11-26/h10-13,15,17-18,21-24,29,31,36H,14,16,19-20H2,1-9H3/t24-,29?,31-/m0/s1.

What are the key properties of (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol?

(S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol has a molecular weight of 535.85 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(4S)-1-[(4-methoxyphenyl)methyl]-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanol is sourced from PubChem (CID 167681601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).