(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

C36H39N3O3 — CID 68506131

IUPAC(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C/CCN1
InChIInChI=1S/C36H39N3O3/c40-33-24-39-32-23-29(36(41)38-22-10-2-1-9-21-37-33)17-20-31(32)34(27-13-7-4-8-14-27)35(39)28-15-18-30(19-16-28)42-25-26-11-5-3-6-12-26/h1-3,5-6,11-12,15-20,23,27H,4,7-10,13-14,21-22,24-25H2,(H,37,40)(H,38,41)/b2-1+
InChIKeyRHBIESICZMIZHA-OWOJBTEDSA-N
MW561.73 g/mol
LogP7.13
Rot. Bonds5

About (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (PubChem CID 68506131) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.

Molecular Properties

Compound Name(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
PubChem CID68506131
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C/CCN1
InChIInChI=1S/C36H39N3O3/c40-33-24-39-32-23-29(36(41)38-22-10-2-1-9-21-37-33)17-20-31(32)34(27-13-7-4-8-14-27)35(39)28-15-18-30(19-16-28)42-25-26-11-5-3-6-12-26/h1-3,5-6,11-12,15-20,23,27H,4,7-10,13-14,21-22,24-25H2,(H,37,40)(H,38,41)/b2-1+
InChIKeyRHBIESICZMIZHA-OWOJBTEDSA-N
XLogP7.13
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
CID 70991228
(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
CID 59549022
(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 68503001
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11387694
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
CID 71072141
3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244
3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 142999593
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
CID 59549050
13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine
CID 88586284

Frequently Asked Questions

What is the IUPAC name of (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The IUPAC name of (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (CID 68506131) is (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.
What is the SMILES notation for (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The canonical SMILES for (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is O=C1Cn2c(-c3ccc(OCc4ccccc4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C/CCN1.
What is the InChIKey of (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The InChIKey is RHBIESICZMIZHA-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H39N3O3/c40-33-24-39-32-23-29(36(41)38-22-10-2-1-9-21-37-33)17-20-31(32)34(27-13-7-4-8-14-27)35(39)28-15-18-30(19-16-28)42-25-26-11-5-3-6-12-26/h1-3,5-6,11-12,15-20,23,27H,4,7-10,13-14,21-22,24-25H2,(H,37,40)(H,38,41)/b2-1+.
What are the key properties of (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione has a molecular weight of 561.73 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is sourced from PubChem (CID 68506131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).