(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C30H33N3O4 — CID 155902087

IUPAC(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)c1OC
InChIInChI=1S/C30H33N3O4/c1-36-25-14-8-12-21(29(25)37-2)28-27-22(20-11-6-7-13-23(20)31-27)17-24-30(35)32(18-26(34)33(24)28)16-15-19-9-4-3-5-10-19/h6-9,11-14,24,28,31H,3-5,10,15-18H2,1-2H3/t24-,28?/m1/s1
InChIKeyJEOYHBVIMZTRCK-RIBGEGAISA-N
MW499.61 g/mol
LogP4.76
Rot. Bonds6

About (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 155902087) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID155902087
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)c1OC
InChIInChI=1S/C30H33N3O4/c1-36-25-14-8-12-21(29(25)37-2)28-27-22(20-11-6-7-13-23(20)31-27)17-24-30(35)32(18-26(34)33(24)28)16-15-19-9-4-3-5-10-19/h6-9,11-14,24,28,31H,3-5,10,15-18H2,1-2H3/t24-,28?/m1/s1
InChIKeyJEOYHBVIMZTRCK-RIBGEGAISA-N
XLogP4.76
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

(2R,8S)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40884549
(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639315
2-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758097
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
(8R)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44661785
2-(2-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3667556
2-(2-ethoxyphenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5096305
6-[2-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3507344
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3756624
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867
2-(2-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3733526

Frequently Asked Questions

What is the IUPAC name of (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 155902087) is (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1cccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)c1OC.
What is the InChIKey of (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is JEOYHBVIMZTRCK-RIBGEGAISA-N. The full InChI is InChI=1S/C30H33N3O4/c1-36-25-14-8-12-21(29(25)37-2)28-27-22(20-11-6-7-13-23(20)31-27)17-24-30(35)32(18-26(34)33(24)28)16-15-19-9-4-3-5-10-19/h6-9,11-14,24,28,31H,3-5,10,15-18H2,1-2H3/t24-,28?/m1/s1.
What are the key properties of (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 499.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 155902087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).