3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde

C14H20N2O — CID 18635613

IUPAC3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1[C@@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H20N2O/c17-9-12-8-15-10-16(12)14-7-3-5-11-4-1-2-6-13(11)14/h8-11,13-14H,1-7H2/t11-,13+,14-/m1/s1
InChIKeyDROMJPNCZLSNQG-KWCYVHTRSA-N
MW232.33 g/mol
LogP3.23
Rot. Bonds2

About 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde

3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde (PubChem CID 18635613) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde
PubChem CID18635613
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1[C@@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H20N2O/c17-9-12-8-15-10-16(12)14-7-3-5-11-4-1-2-6-13(11)14/h8-11,13-14H,1-7H2/t11-,13+,14-/m1/s1
InChIKeyDROMJPNCZLSNQG-KWCYVHTRSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde (CID 18635613) is 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde is O=Cc1cncn1[C@@H]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde?
The InChIKey is DROMJPNCZLSNQG-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H20N2O/c17-9-12-8-15-10-16(12)14-7-3-5-11-4-1-2-6-13(11)14/h8-11,13-14H,1-7H2/t11-,13+,14-/m1/s1.
What are the key properties of 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde?
3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde has a molecular weight of 232.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]imidazole-4-carbaldehyde is sourced from PubChem (CID 18635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).