(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H27NO3 — CID 98256447

IUPAC(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@@]4(C)C3=O)cc2)c1
InChIInChI=1S/C26H27NO3/c1-15(2)21-12-5-16(3)13-22(21)30-20-10-8-19(9-11-20)27-24(28)23-17-6-7-18(14-17)26(23,4)25(27)29/h5-13,15,17-18,23H,14H2,1-4H3/t17-,18-,23+,26+/m0/s1
InChIKeyXOJMJVWDKKIYTI-HZVHMGPLSA-N
MW401.51 g/mol
LogP5.61
Rot. Bonds4

About (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98256447) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98256447
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@@]4(C)C3=O)cc2)c1
InChIInChI=1S/C26H27NO3/c1-15(2)21-12-5-16(3)13-22(21)30-20-10-8-19(9-11-20)27-24(28)23-17-6-7-18(14-17)26(23,4)25(27)29/h5-13,15,17-18,23H,14H2,1-4H3/t17-,18-,23+,26+/m0/s1
InChIKeyXOJMJVWDKKIYTI-HZVHMGPLSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98256447) is (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@@]4(C)C3=O)cc2)c1.
What is the InChIKey of (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XOJMJVWDKKIYTI-HZVHMGPLSA-N. The full InChI is InChI=1S/C26H27NO3/c1-15(2)21-12-5-16(3)13-22(21)30-20-10-8-19(9-11-20)27-24(28)23-17-6-7-18(14-17)26(23,4)25(27)29/h5-13,15,17-18,23H,14H2,1-4H3/t17-,18-,23+,26+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 401.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98256447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).