tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde

C133H163N21O14 — CID 158228296

About tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde

tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde (PubChem CID 158228296) has the molecular formula C133H163N21O14 and a molecular weight of 2279.90 g/mol. Its IUPAC name is tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde
• PubChem CID: 158228296
• Molecular Formula: C133H163N21O14
• Molecular Weight: 2279.90 g/mol
• Exact Mass: 2278.27
• IUPAC Name: tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1.CO.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(C(=O)OC(C)(C)C)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(Cc6cccnc6)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(Cc6cccnc6)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCNC5)CC4)cnc32)cc1.O=Cc1cccnc1
• InChI: InChI=1S/2C30H33N5O2.C29H36N4O4.C24H28N4O2.C13H24N2O2.C6H5NO.CH4O/c2*1-37-29(36)25-6-4-23(5-7-25)21-35-13-8-26-17-27(19-32-28(26)35)34-15-10-30(11-16-34)9-14-33(22-30)20-24-3-2-12-31-18-24;1-28(2,3)37-27(35)33-16-12-29(20-33)10-14-31(15-11-29)24-17-23-9-13-32(25(23)30-18-24)19-21-5-7-22(8-6-21)26(34)36-4;1-30-23(29)19-4-2-18(3-5-19)16-28-11-6-20-14-21(15-26-22(20)28)27-12-8-24(9-13-27)7-10-25-17-24;1-12(2,3)17-11(16)15-9-6-13(10-15)4-7-14-8-5-13;8-5-6-2-1-3-7-4-6;1-2/h2*2-8,12-13,17-19H,9-11,14-16,20-22H2,1H3;5-9,13,17-18H,10-12,14-16,19-20H2,1-4H3;2-6,11,14-15,25H,7-10,12-13,16-17H2,1H3;14H,4-10H2,1-3H3;1-5H;2H,1H3
• InChIKey: GEBKRXXJDYECIR-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 355.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.90
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde?

The IUPAC name of tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde (CID 158228296) is tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde.

What is the SMILES notation for tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde?

The canonical SMILES for tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde is CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1.CO.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(C(=O)OC(C)(C)C)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(Cc6cccnc6)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCN(Cc6cccnc6)C5)CC4)cnc32)cc1.COC(=O)c1ccc(Cn2ccc3cc(N4CCC5(CCNC5)CC4)cnc32)cc1.O=Cc1cccnc1.

What is the InChIKey of tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde?

The InChIKey is GEBKRXXJDYECIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H33N5O2.C29H36N4O4.C24H28N4O2.C13H24N2O2.C6H5NO.CH4O/c2*1-37-29(36)25-6-4-23(5-7-25)21-35-13-8-26-17-27(19-32-28(26)35)34-15-10-30(11-16-34)9-14-33(22-30)20-24-3-2-12-31-18-24;1-28(2,3)37-27(35)33-16-12-29(20-33)10-14-31(15-11-29)24-17-23-9-13-32(25(23)30-18-24)19-21-5-7-22(8-6-21)26(34)36-4;1-30-23(29)19-4-2-18(3-5-19)16-28-11-6-20-14-21(15-26-22(20)28)27-12-8-24(9-13-27)7-10-25-17-24;1-12(2,3)17-11(16)15-9-6-13(10-15)4-7-14-8-5-13;8-5-6-2-1-3-7-4-6;1-2/h2*2-8,12-13,17-19H,9-11,14-16,20-22H2,1H3;5-9,13,17-18H,10-12,14-16,19-20H2,1-4H3;2-6,11,14-15,25H,7-10,12-13,16-17H2,1H3;14H,4-10H2,1-3H3;1-5H;2H,1H3.

What are the key properties of tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde?

tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde has a molecular weight of 2279.90 g/mol, XLogP of 20.57, 21 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde is sourced from PubChem (CID 158228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).