tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H44N4O4S — CID 143531288

About tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143531288) has the molecular formula C31H44N4O4S and a molecular weight of 568.78 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 143531288
• Molecular Formula: C31H44N4O4S
• Molecular Weight: 568.78 g/mol
• Exact Mass: 568.31
• IUPAC Name: tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: C/C=C\C/C(=C\C(C)S(=O)n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21)N1CCCC(OC)C1
• InChI: InChI=1S/C31H44N4O4S/c1-7-8-11-25(34-17-10-12-26(21-34)38-6)20-23(2)40(37)35-22-27(29-28(35)13-9-16-32-29)24-14-18-33(19-15-24)30(36)39-31(3,4)5/h7-9,13-14,16,20,22-23,26H,10-12,15,17-19,21H2,1-6H3/b8-7-,25-20+
• InChIKey: NQRBBWZOIRBTKI-YIRICDQLSA-N
• XLogP: 5.92
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143531288) is tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C/C=C\C/C(=C\C(C)S(=O)n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21)N1CCCC(OC)C1.

What is the InChIKey of tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is NQRBBWZOIRBTKI-YIRICDQLSA-N. The full InChI is InChI=1S/C31H44N4O4S/c1-7-8-11-25(34-17-10-12-26(21-34)38-6)20-23(2)40(37)35-22-27(29-28(35)13-9-16-32-29)24-14-18-33(19-15-24)30(36)39-31(3,4)5/h7-9,13-14,16,20,22-23,26H,10-12,15,17-19,21H2,1-6H3/b8-7-,25-20+.

What are the key properties of tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 568.78 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(3E,6Z)-4-(3-methoxypiperidin-1-yl)octa-3,6-dien-2-yl]sulfinylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143531288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).