(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C29H26N4O4 — CID 92703300

IUPAC(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1ccc(O)cc1O)N2
InChIInChI=1S/C29H26N4O4/c1-15-12-20-21(13-16(15)2)33-25(17-8-6-5-7-9-17)23-26(31(3)29(37)32(4)28(23)36)27(33)24(30-20)19-11-10-18(34)14-22(19)35/h5-14,24,30,34-35H,1-4H3/t24-/m0/s1
InChIKeyOYADFNPWOUYHRP-DEOSSOPVSA-N
MW494.55 g/mol
LogP4.24
Rot. Bonds2

About (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 92703300) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID92703300
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1ccc(O)cc1O)N2
InChIInChI=1S/C29H26N4O4/c1-15-12-20-21(13-16(15)2)33-25(17-8-6-5-7-9-17)23-26(31(3)29(37)32(4)28(23)36)27(33)24(30-20)19-11-10-18(34)14-22(19)35/h5-14,24,30,34-35H,1-4H3/t24-/m0/s1
InChIKeyOYADFNPWOUYHRP-DEOSSOPVSA-N
XLogP4.24
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265606
9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 45494774
9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614045
(9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92703310
17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614098
(9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703279
(9S)-17-(4-chlorophenyl)-9-(2,5-dihydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727424
(9S)-9-(3,4-dihydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92735940
(9R)-9-(3-hydroxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727356
(9S)-9-(2,5-dihydroxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727395
(9S)-17-(2-fluorophenyl)-9-(4-hydroxy-2-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721219
(9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721100

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 92703300) is (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1ccc(O)cc1O)N2.
What is the InChIKey of (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is OYADFNPWOUYHRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-15-12-20-21(13-16(15)2)33-25(17-8-6-5-7-9-17)23-26(31(3)29(37)32(4)28(23)36)27(33)24(30-20)19-11-10-18(34)14-22(19)35/h5-14,24,30,34-35H,1-4H3/t24-/m0/s1.
What are the key properties of (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 494.55 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92703300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).