(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde

C14H21NO3 — CID 142398011

IUPAC(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
SMILESCN1CC[C@H]2C(C)(C)C(=O)C(C=O)CC2(C)C1=O
InChIInChI=1S/C14H21NO3/c1-13(2)10-5-6-15(4)12(18)14(10,3)7-9(8-16)11(13)17/h8-10H,5-7H2,1-4H3/t9?,10-,14?/m0/s1
InChIKeyQXIMAHDZEBAZLM-XIRUVYRFSA-N
MW251.33 g/mol
LogP1.29
Rot. Bonds1

About (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde

(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde (PubChem CID 142398011) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
PubChem CID142398011
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
SMILESCN1CC[C@H]2C(C)(C)C(=O)C(C=O)CC2(C)C1=O
InChIInChI=1S/C14H21NO3/c1-13(2)10-5-6-15(4)12(18)14(10,3)7-9(8-16)11(13)17/h8-10H,5-7H2,1-4H3/t9?,10-,14?/m0/s1
InChIKeyQXIMAHDZEBAZLM-XIRUVYRFSA-N
XLogP1.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde?
The IUPAC name of (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde (CID 142398011) is (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde?
The canonical SMILES for (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde is CN1CC[C@H]2C(C)(C)C(=O)C(C=O)CC2(C)C1=O.
What is the InChIKey of (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde?
The InChIKey is QXIMAHDZEBAZLM-XIRUVYRFSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2)10-5-6-15(4)12(18)14(10,3)7-9(8-16)11(13)17/h8-10H,5-7H2,1-4H3/t9?,10-,14?/m0/s1.
What are the key properties of (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde?
(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde has a molecular weight of 251.33 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 142398011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).