(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

C27H21ClN4O4 — CID 92727424

IUPAC(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
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)Nc1ccccc1-3
InChIInChI=1S/C27H21ClN4O4/c1-30-24-21(26(35)31(2)27(30)36)23(14-7-9-15(28)10-8-14)32-19-6-4-3-5-18(19)29-22(25(24)32)17-13-16(33)11-12-20(17)34/h3-13,22,29,33-34H,1-2H3/t22-/m0/s1
InChIKeyIJFKESFSPKUZBM-QFIPXVFZSA-N
MW500.94 g/mol
LogP4.27
Rot. Bonds2

About (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

(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 (PubChem CID 92727424) has the molecular formula C27H21ClN4O4 and a molecular weight of 500.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92727424
Molecular FormulaC27H21ClN4O4
Molecular Weight500.94 g/mol
Exact Mass500.13
IUPAC Name(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
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)Nc1ccccc1-3
InChIInChI=1S/C27H21ClN4O4/c1-30-24-21(26(35)31(2)27(30)36)23(14-7-9-15(28)10-8-14)32-19-6-4-3-5-18(19)29-22(25(24)32)17-13-16(33)11-12-20(17)34/h3-13,22,29,33-34H,1-2H3/t22-/m0/s1
InChIKeyIJFKESFSPKUZBM-QFIPXVFZSA-N
XLogP4.27
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(9R)-17-(4-chlorophenyl)-9-(3,4-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 92727417
(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
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
(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
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
(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-(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
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
(9R)-9-(2-hydroxy-5-methoxyphenyl)-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 92727380
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)Nc1ccccc1-3.
What is the InChIKey of (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?
The InChIKey is IJFKESFSPKUZBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21ClN4O4/c1-30-24-21(26(35)31(2)27(30)36)23(14-7-9-15(28)10-8-14)32-19-6-4-3-5-18(19)29-22(25(24)32)17-13-16(33)11-12-20(17)34/h3-13,22,29,33-34H,1-2H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.94 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92727424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).