(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C26H26N6O2 — CID 118601872

IUPAC(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESC=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=NC4CCC[C@@H]4N23)cc1
InChIInChI=1S/C26H26N6O2/c1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34/h3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3/t20?,21-/m0/s1
InChIKeyOXWIWTOLWOYJKR-LBAQZLPGSA-N
MW454.53 g/mol
LogP4.39
Rot. Bonds5

About (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 118601872) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID118601872
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESC=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=NC4CCC[C@@H]4N23)cc1
InChIInChI=1S/C26H26N6O2/c1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34/h3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3/t20?,21-/m0/s1
InChIKeyOXWIWTOLWOYJKR-LBAQZLPGSA-N
XLogP4.39
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Related Compounds

4-[[(11R,16S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-4-yl]methyl]benzoic acid
CID 166867762
5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 130234607
4-[[(11R)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzenesulfonamide
CID 155122455
(11S,15R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127027178
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanol
CID 159145530
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;1-hydroxynaphthalene-2-carboxylic acid
CID 72704231
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 70267543
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-(2-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoate
CID 159167320
(11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 162078025
(11R,16S)-5-anilino-3-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,9-trien-7-one
CID 137426040
(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 167584392
4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 129194470

Frequently Asked Questions

What is the IUPAC name of (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 118601872) is (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=NC4CCC[C@@H]4N23)cc1.
What is the InChIKey of (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is OXWIWTOLWOYJKR-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34/h3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3/t20?,21-/m0/s1.
What are the key properties of (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 454.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 118601872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).