sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride

C79H110Cl4N13NaO14 — CID 160999587

About sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride

sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride (PubChem CID 160999587) has the molecular formula C79H110Cl4N13NaO14 and a molecular weight of 1630.63 g/mol. Its IUPAC name is sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• PubChem CID: 160999587
• Molecular Formula: C79H110Cl4N13NaO14
• Molecular Weight: 1630.63 g/mol
• Exact Mass: 1627.69
• IUPAC Name: sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1.CO.CO.COc1ccnc2[nH]cc(C3=CCN(C(=O)OC(C)(C)C)CC3)c12.COc1ccnc2[nH]cc(C3CCCCC3)c12.COc1ccnc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c12.COc1ccnc2[nH]ccc12.C[O-].Cl.ClCCl.Clc1ccnc2[nH]ccc12.[Na+]
• InChI: InChI=1S/C18H25N3O3.C18H23N3O3.C14H18N2O.C10H17NO3.C8H8N2O.C7H5ClN2.CH2Cl2.2CH4O.CH3O.ClH.Na/c2*1-18(2,3)24-17(22)21-9-6-12(7-10-21)13-11-20-16-15(13)14(23-4)5-8-19-16;1-17-12-7-8-15-14-13(12)11(9-16-14)10-5-3-2-4-6-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-11-7-3-5-10-8-6(7)2-4-9-8;8-6-2-4-10-7-5(6)1-3-9-7;2-1-3;3*1-2;;/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,19,20);5-6,8,11H,7,9-10H2,1-4H3,(H,19,20);7-10H,2-6H2,1H3,(H,15,16);4-7H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H,9,10);1H2;2*2H,1H3;1H3;1H;/q;;;;;;;;;-1;;+1
• InChIKey: LHBZTNMBASTIEI-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 349.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.63
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The IUPAC name of sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride (CID 160999587) is sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

What is the SMILES notation for sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The canonical SMILES for sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)CC1.CO.CO.COc1ccnc2[nH]cc(C3=CCN(C(=O)OC(C)(C)C)CC3)c12.COc1ccnc2[nH]cc(C3CCCCC3)c12.COc1ccnc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c12.COc1ccnc2[nH]ccc12.C[O-].Cl.ClCCl.Clc1ccnc2[nH]ccc12.[Na+].

What is the InChIKey of sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The InChIKey is LHBZTNMBASTIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C18H23N3O3.C14H18N2O.C10H17NO3.C8H8N2O.C7H5ClN2.CH2Cl2.2CH4O.CH3O.ClH.Na/c2*1-18(2,3)24-17(22)21-9-6-12(7-10-21)13-11-20-16-15(13)14(23-4)5-8-19-16;1-17-12-7-8-15-14-13(12)11(9-16-14)10-5-3-2-4-6-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-11-7-3-5-10-8-6(7)2-4-9-8;8-6-2-4-10-7-5(6)1-3-9-7;2-1-3;3*1-2;;/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,19,20);5-6,8,11H,7,9-10H2,1-4H3,(H,19,20);7-10H,2-6H2,1H3,(H,15,16);4-7H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H,9,10);1H2;2*2H,1H3;1H3;1H;/q;;;;;;;;;-1;;+1.

What are the key properties of sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride has a molecular weight of 1630.63 g/mol, XLogP of 13.32, 7 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloro-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;dichloromethane;methanol;methanolate;4-methoxy-1H-pyrrolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 160999587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).