tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

C34H39N5O4 — CID 137413215

About tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 137413215) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 137413215
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: C/N=C/c1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C34H39N5O4/c1-34(2,3)43-33(40)39-14-12-27(22-39)42-31-10-7-24(19-25(31)21-35-4)28-11-13-36-32-29(28)20-30(37-32)23-5-8-26(9-6-23)38-15-17-41-18-16-38/h5-11,13,19-21,27H,12,14-18,22H2,1-4H3,(H,36,37)/b35-21+/t27-/m1/s1
• InChIKey: ZCULOTUNMSPLEA-UBJCUSJWSA-N
• XLogP: 6.17
• TPSA: 92.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 137413215) is tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is C/N=C/c1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is ZCULOTUNMSPLEA-UBJCUSJWSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2,3)43-33(40)39-14-12-27(22-39)42-31-10-7-24(19-25(31)21-35-4)28-11-13-36-32-29(28)20-30(37-32)23-5-8-26(9-6-23)38-15-17-41-18-16-38/h5-11,13,19-21,27H,12,14-18,22H2,1-4H3,(H,36,37)/b35-21+/t27-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-(methyliminomethyl)-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137413215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).