(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

C29H31N3O3 — CID 135639315

IUPAC(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
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)cc1
InChIInChI=1S/C29H31N3O3/c1-35-21-13-11-20(12-14-21)28-27-23(22-9-5-6-10-24(22)30-27)17-25-29(34)31(18-26(33)32(25)28)16-15-19-7-3-2-4-8-19/h5-7,9-14,25,28,30H,2-4,8,15-18H2,1H3/t25-,28?/m1/s1
InChIKeyLAXJEYMYZDJABE-RXVAYIKUSA-N
MW469.59 g/mol
LogP4.75
Rot. Bonds5

About (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

(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 (PubChem CID 135639315) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135639315
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(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
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)cc1
InChIInChI=1S/C29H31N3O3/c1-35-21-13-11-20(12-14-21)28-27-23(22-9-5-6-10-24(22)30-27)17-25-29(34)31(18-26(33)32(25)28)16-15-19-7-3-2-4-8-19/h5-7,9-14,25,28,30H,2-4,8,15-18H2,1H3/t25-,28?/m1/s1
InChIKeyLAXJEYMYZDJABE-RXVAYIKUSA-N
XLogP4.75
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(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
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
6-butyl-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 3773253
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
(2S,8R)-6-benzyl-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 6568141
2-(4-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4653311
2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22132300
6-(furan-2-ylmethyl)-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 4616876
N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 73256349
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
2-(4-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 3803518

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N23)cc1.
What is the InChIKey of (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?
The InChIKey is LAXJEYMYZDJABE-RXVAYIKUSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-35-21-13-11-20(12-14-21)28-27-23(22-9-5-6-10-24(22)30-27)17-25-29(34)31(18-26(33)32(25)28)16-15-19-7-3-2-4-8-19/h5-7,9-14,25,28,30H,2-4,8,15-18H2,1H3/t25-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135639315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).