(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine

C33H41N3O — CID 129109661

IUPAC(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC([C@H]2N=C(C3=CCCCC3)NC(C3CC=C(C4C=CC5=C(C4)C4C=CCCC4O5)CC3)=N2)CCC1
InChIInChI=1S/C33H41N3O/c1-3-9-23(10-4-1)31-34-32(24-11-5-2-6-12-24)36-33(35-31)25-17-15-22(16-18-25)26-19-20-30-28(21-26)27-13-7-8-14-29(27)37-30/h3,7,9,11,13,15,19-20,23,25-27,29,31H,1-2,4-6,8,10,12,14,16-18,21H2,(H,34,35,36)/t23?,25?,26?,27?,29?,31-/m0/s1
InChIKeyQLFFFUSMKVATSD-LFUMVYETSA-N
MW495.71 g/mol
LogP7.49
Rot. Bonds4

About (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine

(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 129109661) has the molecular formula C33H41N3O and a molecular weight of 495.71 g/mol. Its IUPAC name is (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
PubChem CID129109661
Molecular FormulaC33H41N3O
Molecular Weight495.71 g/mol
Exact Mass495.32
IUPAC Name(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC([C@H]2N=C(C3=CCCCC3)NC(C3CC=C(C4C=CC5=C(C4)C4C=CCCC4O5)CC3)=N2)CCC1
InChIInChI=1S/C33H41N3O/c1-3-9-23(10-4-1)31-34-32(24-11-5-2-6-12-24)36-33(35-31)25-17-15-22(16-18-25)26-19-20-30-28(21-26)27-13-7-8-14-29(27)37-30/h3,7,9,11,13,15,19-20,23,25-27,29,31H,1-2,4-6,8,10,12,14,16-18,21H2,(H,34,35,36)/t23?,25?,26?,27?,29?,31-/m0/s1
InChIKeyQLFFFUSMKVATSD-LFUMVYETSA-N
XLogP7.49
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine (CID 129109661) is (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine is C1=CC([C@H]2N=C(C3=CCCCC3)NC(C3CC=C(C4C=CC5=C(C4)C4C=CCCC4O5)CC3)=N2)CCC1.
What is the InChIKey of (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is QLFFFUSMKVATSD-LFUMVYETSA-N. The full InChI is InChI=1S/C33H41N3O/c1-3-9-23(10-4-1)31-34-32(24-11-5-2-6-12-24)36-33(35-31)25-17-15-22(16-18-25)26-19-20-30-28(21-26)27-13-7-8-14-29(27)37-30/h3,7,9,11,13,15,19-20,23,25-27,29,31H,1-2,4-6,8,10,12,14,16-18,21H2,(H,34,35,36)/t23?,25?,26?,27?,29?,31-/m0/s1.
What are the key properties of (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine?
(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 495.71 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 129109661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).