tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate

C98H100N12O8 — CID 158667703

About tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate

tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate (PubChem CID 158667703) has the molecular formula C98H100N12O8 and a molecular weight of 1573.95 g/mol. Its IUPAC name is tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate
• PubChem CID: 158667703
• Molecular Formula: C98H100N12O8
• Molecular Weight: 1573.95 g/mol
• Exact Mass: 1572.78
• IUPAC Name: tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate
• SMILES: CC(=O)OC1CN(C2Cc3cccc4cccc2c34)CCC1c1c[nH]c2ncccc12.CC(C)(C)OC(=O)N1CCC(c2cn(C(=O)OC(C)(C)C)c3ncccc23)C(O)C1.OC1CN(C2Cc3cccc4cccc2c34)CCC1c1c[nH]c2ncccc12.[C-]#[N+]c1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
• InChI: InChI=1S/C26H25N3O2.C26H21N3.C24H23N3O.C22H31N3O5/c1-16(30)31-24-15-29(12-10-19(24)22-14-28-26-20(22)9-4-11-27-26)23-13-18-7-2-5-17-6-3-8-21(23)25(17)18;1-27-20-8-9-24-22(15-20)23(16-28-24)17-10-12-29(13-11-17)25-14-19-6-2-4-18-5-3-7-21(25)26(18)19;28-22-14-27(11-9-17(22)20-13-26-24-18(20)8-3-10-25-24)21-12-16-6-1-4-15-5-2-7-19(21)23(15)16;1-21(2,3)29-19(27)24-11-9-14(17(26)13-24)16-12-25(20(28)30-22(4,5)6)18-15(16)8-7-10-23-18/h2-9,11,14,19,23-24H,10,12-13,15H2,1H3,(H,27,28);2-10,15-16,25,28H,11-14H2;1-8,10,13,17,21-22,28H,9,11-12,14H2,(H,25,26);7-8,10,12,14,17,26H,9,11,13H2,1-6H3
• InChIKey: IDOJSRFQKSPOMK-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 227.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.95
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate?

The IUPAC name of tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate (CID 158667703) is tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate.

What is the SMILES notation for tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate?

The canonical SMILES for tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate is CC(=O)OC1CN(C2Cc3cccc4cccc2c34)CCC1c1c[nH]c2ncccc12.CC(C)(C)OC(=O)N1CCC(c2cn(C(=O)OC(C)(C)C)c3ncccc23)C(O)C1.OC1CN(C2Cc3cccc4cccc2c34)CCC1c1c[nH]c2ncccc12.[C-]#[N+]c1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1.

What is the InChIKey of tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate?

The InChIKey is IDOJSRFQKSPOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C26H21N3.C24H23N3O.C22H31N3O5/c1-16(30)31-24-15-29(12-10-19(24)22-14-28-26-20(22)9-4-11-27-26)23-13-18-7-2-5-17-6-3-8-21(23)25(17)18;1-27-20-8-9-24-22(15-20)23(16-28-24)17-10-12-29(13-11-17)25-14-19-6-2-4-18-5-3-7-21(25)26(18)19;28-22-14-27(11-9-17(22)20-13-26-24-18(20)8-3-10-25-24)21-12-16-6-1-4-15-5-2-7-19(21)23(15)16;1-21(2,3)29-19(27)24-11-9-14(17(26)13-24)16-12-25(20(28)30-22(4,5)6)18-15(16)8-7-10-23-18/h2-9,11,14,19,23-24H,10,12-13,15H2,1H3,(H,27,28);2-10,15-16,25,28H,11-14H2;1-8,10,13,17,21-22,28H,9,11-12,14H2,(H,25,26);7-8,10,12,14,17,26H,9,11,13H2,1-6H3.

What are the key properties of tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate?

tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate has a molecular weight of 1573.95 g/mol, XLogP of 19.06, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate is sourced from PubChem (CID 158667703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).