1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone

C28H25N5O2 — CID 2483865

IUPAC1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3N=C3N(C(C)=O)c4ccccc4N32)cc1
InChIInChI=1S/C28H25N5O2/c1-17-9-5-6-10-22(17)33-27-25(18(2)30-33)26(20-13-15-21(35-4)16-14-20)32-24-12-8-7-11-23(24)31(19(3)34)28(32)29-27/h5-16,26H,1-4H3/t26-/m1/s1
InChIKeyRXYLELUQNFOASQ-AREMUKBSSA-N
MW463.54 g/mol
LogP5.46
Rot. Bonds3

About 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone

1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone (PubChem CID 2483865) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone.

Molecular Properties

Compound Name1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone
PubChem CID2483865
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3N=C3N(C(C)=O)c4ccccc4N32)cc1
InChIInChI=1S/C28H25N5O2/c1-17-9-5-6-10-22(17)33-27-25(18(2)30-33)26(20-13-15-21(35-4)16-14-20)32-24-12-8-7-11-23(24)31(19(3)34)28(32)29-27/h5-16,26H,1-4H3/t26-/m1/s1
InChIKeyRXYLELUQNFOASQ-AREMUKBSSA-N
XLogP5.46
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone with MolForge

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Related Compounds

(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,11(15),13-hexaene
CID 136867341
(4S)-4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 2088681
(2R)-10,12-dichloro-4-methyl-6-(2-methylphenyl)-2-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2483919
(4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
CID 2538108
N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3739732
N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 5183560
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108576467
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
methyl 4-[9-(4-bromoanilino)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzoate
CID 4235934
N-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745726
N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
CID 2074991
(5S)-5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40644905

Frequently Asked Questions

What is the IUPAC name of 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone?
The IUPAC name of 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone (CID 2483865) is 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone.
What is the SMILES notation for 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone?
The canonical SMILES for 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone is COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3N=C3N(C(C)=O)c4ccccc4N32)cc1.
What is the InChIKey of 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone?
The InChIKey is RXYLELUQNFOASQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-17-9-5-6-10-22(17)33-27-25(18(2)30-33)26(20-13-15-21(35-4)16-14-20)32-24-12-8-7-11-23(24)31(19(3)34)28(32)29-27/h5-16,26H,1-4H3/t26-/m1/s1.
What are the key properties of 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone?
1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone has a molecular weight of 463.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone is sourced from PubChem (CID 2483865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).