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

C34H37N5O4 — CID 118537641

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

tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 118537641) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 118537641
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)CC1
• InChI: InChI=1S/C34H37N5O4/c1-34(2,3)43-33(40)39-14-11-27(12-15-39)42-31-9-6-24(20-25(31)22-35)28-10-13-36-32-29(28)21-30(37-32)23-4-7-26(8-5-23)38-16-18-41-19-17-38/h4-10,13,20-21,27H,11-12,14-19H2,1-3H3,(H,36,37)
• InChIKey: HIXMOLNZWSPJDL-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 103.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.38
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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate (CID 118537641) is tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)CC1.

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

The InChIKey is HIXMOLNZWSPJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-34(2,3)43-33(40)39-14-11-27(12-15-39)42-31-9-6-24(20-25(31)22-35)28-10-13-36-32-29(28)21-30(37-32)23-4-7-26(8-5-23)38-16-18-41-19-17-38/h4-10,13,20-21,27H,11-12,14-19H2,1-3H3,(H,36,37).

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

tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 579.70 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118537641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).