2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

C28H42N4O6 — CID 126583321

About 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 126583321) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 126583321
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: CCCC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCOC)c3nccc(OC)c23)C2CC2)C1
• InChI: InChI=1S/C28H42N4O6/c1-6-11-28(2,3)38-27(34)31-14-16-37-23(19-31)26(33)32(21-8-9-21)18-20-17-30(13-7-15-35-4)25-24(20)22(36-5)10-12-29-25/h10,12,17,21,23H,6-9,11,13-16,18-19H2,1-5H3
• InChIKey: ZQBCGJBOYRRYJB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 95.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 126583321) is 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is CCCC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCOC)c3nccc(OC)c23)C2CC2)C1.

What is the InChIKey of 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is ZQBCGJBOYRRYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-6-11-28(2,3)38-27(34)31-14-16-37-23(19-31)26(33)32(21-8-9-21)18-20-17-30(13-7-15-35-4)25-24(20)22(36-5)10-12-29-25/h10,12,17,21,23H,6-9,11,13-16,18-19H2,1-5H3.

What are the key properties of 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-2-yl 2-[cyclopropyl-[[4-methoxy-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 126583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).