ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C28H32N4O6 — CID 67774682

About ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67774682) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 67774682
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ccnc23)CC1
• InChI: InChI=1S/C28H32N4O6/c1-3-35-28(34)32-12-9-18(10-13-32)31-27(33)22-16(2)30-24-19(8-11-29-25(22)24)23-20(36-14-17-4-5-17)6-7-21-26(23)38-15-37-21/h6-8,11,17-18,30H,3-5,9-10,12-15H2,1-2H3,(H,31,33)
• InChIKey: GEKYEOGFDLVYNM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 67774682) is ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ccnc23)CC1.

What is the InChIKey of ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is GEKYEOGFDLVYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-3-35-28(34)32-12-9-18(10-13-32)31-27(33)22-16(2)30-24-19(8-11-29-25(22)24)23-20(36-14-17-4-5-17)6-7-21-26(23)38-15-37-21/h6-8,11,17-18,30H,3-5,9-10,12-15H2,1-2H3,(H,31,33).

What are the key properties of ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[7-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67774682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).