4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde

C24H36N2O3 — CID 88965748

IUPAC4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde
SMILESO=Cc1cc(C2CNC3NCC(C4CCCCC4OC4CCCCC4)CC32)co1
InChIInChI=1S/C24H36N2O3/c27-14-19-10-17(15-28-19)22-13-26-24-21(22)11-16(12-25-24)20-8-4-5-9-23(20)29-18-6-2-1-3-7-18/h10,14-16,18,20-26H,1-9,11-13H2
InChIKeyXBQYVNPZWNHVIF-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.24
Rot. Bonds5

About 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde

4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde (PubChem CID 88965748) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde
PubChem CID88965748
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde
SMILESO=Cc1cc(C2CNC3NCC(C4CCCCC4OC4CCCCC4)CC32)co1
InChIInChI=1S/C24H36N2O3/c27-14-19-10-17(15-28-19)22-13-26-24-21(22)11-16(12-25-24)20-8-4-5-9-23(20)29-18-6-2-1-3-7-18/h10,14-16,18,20-26H,1-9,11-13H2
InChIKeyXBQYVNPZWNHVIF-UHFFFAOYSA-N
XLogP4.24
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde?
The IUPAC name of 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde (CID 88965748) is 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde.
What is the SMILES notation for 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde?
The canonical SMILES for 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde is O=Cc1cc(C2CNC3NCC(C4CCCCC4OC4CCCCC4)CC32)co1.
What is the InChIKey of 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde?
The InChIKey is XBQYVNPZWNHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c27-14-19-10-17(15-28-19)22-13-26-24-21(22)11-16(12-25-24)20-8-4-5-9-23(20)29-18-6-2-1-3-7-18/h10,14-16,18,20-26H,1-9,11-13H2.
What are the key properties of 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde?
4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde has a molecular weight of 400.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclohexyloxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]furan-2-carbaldehyde is sourced from PubChem (CID 88965748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).