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

C26H26N6O3 — CID 166867762

IUPAC4-[[(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
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C26H26N6O3/c1-30-24(33)21-22(27-18-7-3-2-4-8-18)31(15-16-11-13-17(14-12-16)25(34)35)29-23(21)32-20-10-6-5-9-19(20)28-26(30)32/h2-4,7-8,11-14,19-20,27H,5-6,9-10,15H2,1H3,(H,34,35)/t19-,20+/m1/s1
InChIKeyRQBSMWLBYLBHRT-UXHICEINSA-N
MW470.53 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 166867762) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID166867762
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[[(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
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C26H26N6O3/c1-30-24(33)21-22(27-18-7-3-2-4-8-18)31(15-16-11-13-17(14-12-16)25(34)35)29-23(21)32-20-10-6-5-9-19(20)28-26(30)32/h2-4,7-8,11-14,19-20,27H,5-6,9-10,15H2,1H3,(H,34,35)/t19-,20+/m1/s1
InChIKeyRQBSMWLBYLBHRT-UXHICEINSA-N
XLogP3.95
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
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,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)-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
4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 58456650
(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,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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is RQBSMWLBYLBHRT-UXHICEINSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-30-24(33)21-22(27-18-7-3-2-4-8-18)31(15-16-11-13-17(14-12-16)25(34)35)29-23(21)32-20-10-6-5-9-19(20)28-26(30)32/h2-4,7-8,11-14,19-20,27H,5-6,9-10,15H2,1H3,(H,34,35)/t19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166867762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).