(4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid

C27H30N4O6 — CID 87919448

About (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid

(4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid (PubChem CID 87919448) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
• PubChem CID: 87919448
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
• SMILES: CC(CN1C2CCC1CN(CC(=O)c1ccc3c(c1)OCCO3)C2)N(Oc1ccc(C#N)cc1)C(=O)O
• InChI: InChI=1S/C27H30N4O6/c1-18(31(27(33)34)37-23-7-2-19(13-28)3-8-23)14-30-21-5-6-22(30)16-29(15-21)17-24(32)20-4-9-25-26(12-20)36-11-10-35-25/h2-4,7-9,12,18,21-22H,5-6,10-11,14-17H2,1H3,(H,33,34)
• InChIKey: VCDPNGQSMLHGEQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 115.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?

The IUPAC name of (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid (CID 87919448) is (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?

The canonical SMILES for (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid is CC(CN1C2CCC1CN(CC(=O)c1ccc3c(c1)OCCO3)C2)N(Oc1ccc(C#N)cc1)C(=O)O.

What is the InChIKey of (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?

The InChIKey is VCDPNGQSMLHGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-18(31(27(33)34)37-23-7-2-19(13-28)3-8-23)14-30-21-5-6-22(30)16-29(15-21)17-24(32)20-4-9-25-26(12-20)36-11-10-35-25/h2-4,7-9,12,18,21-22H,5-6,10-11,14-17H2,1H3,(H,33,34).

What are the key properties of (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?

(4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid has a molecular weight of 506.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87919448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).