5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol

C22H27N3O2 — CID 172579144

IUPAC5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(C)c(CNc2cnccn2)c1O
InChIInChI=1S/C22H27N3O2/c1-13(2)16-6-5-14(3)9-17(16)21-19(26)10-15(4)18(22(21)27)11-25-20-12-23-7-8-24-20/h7-10,12,16-17,26-27H,1,5-6,11H2,2-4H3,(H,24,25)/t16-,17?/m0/s1
InChIKeyDUHTUQXDOMABJE-BHWOMJMDSA-N
MW365.48 g/mol
LogP4.82
Rot. Bonds5

About 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol

5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol (PubChem CID 172579144) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol
PubChem CID172579144
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(C)c(CNc2cnccn2)c1O
InChIInChI=1S/C22H27N3O2/c1-13(2)16-6-5-14(3)9-17(16)21-19(26)10-15(4)18(22(21)27)11-25-20-12-23-7-8-24-20/h7-10,12,16-17,26-27H,1,5-6,11H2,2-4H3,(H,24,25)/t16-,17?/m0/s1
InChIKeyDUHTUQXDOMABJE-BHWOMJMDSA-N
XLogP4.82
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol (CID 172579144) is 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(C)c(CNc2cnccn2)c1O.
What is the InChIKey of 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol?
The InChIKey is DUHTUQXDOMABJE-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-13(2)16-6-5-14(3)9-17(16)21-19(26)10-15(4)18(22(21)27)11-25-20-12-23-7-8-24-20/h7-10,12,16-17,26-27H,1,5-6,11H2,2-4H3,(H,24,25)/t16-,17?/m0/s1.
What are the key properties of 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol?
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol has a molecular weight of 365.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(pyrazin-2-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 172579144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).