3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid

C21H30N4O4 — CID 68928742

IUPAC3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
SMILESCN(CCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)C(=O)O
InChIInChI=1S/C21H30N4O4/c1-23(21(26)27)8-2-9-24-13-19-15-25(16-20(14-24)29-19)10-3-11-28-18-6-4-17(12-22)5-7-18/h4-7,19-20H,2-3,8-11,13-16H2,1H3,(H,26,27)
InChIKeyJOCRPWHWTRBOBF-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.71
Rot. Bonds9

About 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid

3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid (PubChem CID 68928742) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
PubChem CID68928742
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
SMILESCN(CCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)C(=O)O
InChIInChI=1S/C21H30N4O4/c1-23(21(26)27)8-2-9-24-13-19-15-25(16-20(14-24)29-19)10-3-11-28-18-6-4-17(12-22)5-7-18/h4-7,19-20H,2-3,8-11,13-16H2,1H3,(H,26,27)
InChIKeyJOCRPWHWTRBOBF-UHFFFAOYSA-N
XLogP1.71
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid?
The IUPAC name of 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid (CID 68928742) is 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid?
The canonical SMILES for 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid is CN(CCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)C(=O)O.
What is the InChIKey of 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid?
The InChIKey is JOCRPWHWTRBOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-23(21(26)27)8-2-9-24-13-19-15-25(16-20(14-24)29-19)10-3-11-28-18-6-4-17(12-22)5-7-18/h4-7,19-20H,2-3,8-11,13-16H2,1H3,(H,26,27).
What are the key properties of 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid?
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid has a molecular weight of 402.50 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid is sourced from PubChem (CID 68928742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).