(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

C32H32N6O2 — CID 137426040

IUPAC(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
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(O)c4ccccc4)cc3)c2N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C32H32N6O2/c1-36-31(40)27-29(33-24-12-6-3-7-13-24)35-37(30(27)38-26-15-9-8-14-25(26)34-32(36)38)20-21-16-18-23(19-17-21)28(39)22-10-4-2-5-11-22/h2-7,10-13,16-19,25-26,28,39H,8-9,14-15,20H2,1H3,(H,33,35)/t25-,26+,28?/m1/s1
InChIKeyVAVXDXHTBKMHKS-OQKNHUCHSA-N
MW532.65 g/mol
LogP5.33
Rot. Bonds6

About (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

(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 (PubChem CID 137426040) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137426040
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name(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
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(O)c4ccccc4)cc3)c2N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C32H32N6O2/c1-36-31(40)27-29(33-24-12-6-3-7-13-24)35-37(30(27)38-26-15-9-8-14-25(26)34-32(36)38)20-21-16-18-23(19-17-21)28(39)22-10-4-2-5-11-22/h2-7,10-13,16-19,25-26,28,39H,8-9,14-15,20H2,1H3,(H,33,35)/t25-,26+,28?/m1/s1
InChIKeyVAVXDXHTBKMHKS-OQKNHUCHSA-N
XLogP5.33
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

5-(4-Fluoroanilino)-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 86279224
(11R)-5-anilino-8,11-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 11988969
(11R)-5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 11988971
(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 59548042
5-Anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 70319863
(5R)-N-[3-[4-(1-hydroxyethyl)phenyl]pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188843
(11R)-5-anilino-11-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 127026293
(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 127026294
(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 127026295
US9763922, Example 130
CID 121372855
5-[3-[2-[4-[[5-(3,4-Difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 126704023
(11R,16S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 129120909

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(O)c4ccccc4)cc3)c2N2C1=N[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VAVXDXHTBKMHKS-OQKNHUCHSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-36-31(40)27-29(33-24-12-6-3-7-13-24)35-37(30(27)38-26-15-9-8-14-25(26)34-32(36)38)20-21-16-18-23(19-17-21)28(39)22-10-4-2-5-11-22/h2-7,10-13,16-19,25-26,28,39H,8-9,14-15,20H2,1H3,(H,33,35)/t25-,26+,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.65 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).