(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

C20H27NO3 — CID 70839840

IUPAC(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1CC=C[C@@H]2CCOC(=O)[C@H]12
InChIInChI=1S/C20H27NO3/c22-18(16-3-1-2-15-4-5-24-19(23)17(15)16)21-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-2,12-17H,3-11H2,(H,21,22)/t12?,13?,14?,15-,16?,17+,20?/m1/s1
InChIKeyQXLBTZAMLNTVQC-ZOHVIDCUSA-N
MW329.44 g/mol
LogP2.83
Rot. Bonds2

About (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (PubChem CID 70839840) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
PubChem CID70839840
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1CC=C[C@@H]2CCOC(=O)[C@H]12
InChIInChI=1S/C20H27NO3/c22-18(16-3-1-2-15-4-5-24-19(23)17(15)16)21-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-2,12-17H,3-11H2,(H,21,22)/t12?,13?,14?,15-,16?,17+,20?/m1/s1
InChIKeyQXLBTZAMLNTVQC-ZOHVIDCUSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The IUPAC name of (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (CID 70839840) is (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C1CC=C[C@@H]2CCOC(=O)[C@H]12.
What is the InChIKey of (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The InChIKey is QXLBTZAMLNTVQC-ZOHVIDCUSA-N. The full InChI is InChI=1S/C20H27NO3/c22-18(16-3-1-2-15-4-5-24-19(23)17(15)16)21-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-2,12-17H,3-11H2,(H,21,22)/t12?,13?,14?,15-,16?,17+,20?/m1/s1.
What are the key properties of (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
(4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is sourced from PubChem (CID 70839840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).