1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone

C52H85ClN6O5Si2 — CID 158270915

About 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone

1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone (PubChem CID 158270915) has the molecular formula C52H85ClN6O5Si2 and a molecular weight of 965.91 g/mol. Its IUPAC name is 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone.

Molecular Properties

• Compound Name: 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone
• PubChem CID: 158270915
• Molecular Formula: C52H85ClN6O5Si2
• Molecular Weight: 965.91 g/mol
• Exact Mass: 964.58
• IUPAC Name: 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone
• SMILES: CO.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)[C@@H]1CN(C(=O)OC(C)Cl)CC[C@@H]1C.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)[C@@H]1CNCC[C@@H]1C
• InChI: InChI=1S/C27H42ClN3O3Si.C24H39N3OSi.CH4O/c1-16(2)35(17(3)4,18(5)6)31-13-11-22-24(20(8)14-29-26(22)31)25(32)23-15-30(12-10-19(23)7)27(33)34-21(9)28;1-15(2)29(16(3)4,17(5)6)27-12-10-20-22(19(8)13-26-24(20)27)23(28)21-14-25-11-9-18(21)7;1-2/h11,13-14,16-19,21,23H,10,12,15H2,1-9H3;10,12-13,15-18,21,25H,9,11,14H2,1-8H3;2H,1H3/t19-,21?,23+;18-,21+;/m00./s1
• InChIKey: GJAAOXBOXBWNLY-HDQQJPEISA-N
• XLogP: 12.64
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.91
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone?

The IUPAC name of 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone (CID 158270915) is 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone.

What is the SMILES notation for 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone?

The canonical SMILES for 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone is CO.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)[C@@H]1CN(C(=O)OC(C)Cl)CC[C@@H]1C.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)[C@@H]1CNCC[C@@H]1C.

What is the InChIKey of 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone?

The InChIKey is GJAAOXBOXBWNLY-HDQQJPEISA-N. The full InChI is InChI=1S/C27H42ClN3O3Si.C24H39N3OSi.CH4O/c1-16(2)35(17(3)4,18(5)6)31-13-11-22-24(20(8)14-29-26(22)31)25(32)23-15-30(12-10-19(23)7)27(33)34-21(9)28;1-15(2)29(16(3)4,17(5)6)27-12-10-20-22(19(8)13-26-24(20)27)23(28)21-14-25-11-9-18(21)7;1-2/h11,13-14,16-19,21,23H,10,12,15H2,1-9H3;10,12-13,15-18,21,25H,9,11,14H2,1-8H3;2H,1H3/t19-,21?,23+;18-,21+;/m00./s1.

What are the key properties of 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone?

1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone has a molecular weight of 965.91 g/mol, XLogP of 12.64, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloroethyl (3S,4S)-4-methyl-3-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate;methanol;[(3S,4S)-4-methylpiperidin-3-yl]-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methanone is sourced from PubChem (CID 158270915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).