5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol

C24H20Cl2N4O2 — CID 4995070

IUPAC5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
SMILESCOc1ccc(C2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O
InChIInChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3
InChIKeyYZFZXUSAOZDHID-UHFFFAOYSA-N
MW467.36 g/mol
LogP5.85
Rot. Bonds3

About 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol

5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol (PubChem CID 4995070) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
PubChem CID4995070
Molecular FormulaC24H20Cl2N4O2
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol
SMILESCOc1ccc(C2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O
InChIInChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3
InChIKeyYZFZXUSAOZDHID-UHFFFAOYSA-N
XLogP5.85
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol with MolForge

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Related Compounds

4-(10-Methyl-8-phenyl-6-p-tolylamino-8,11-dihydro-5,7,8,9,11a-pentaaza-cyclopenta[b]phenanthren-11-yl)-benzene-1,2-diol
CID 4269692
4-(10-Methyl-8-phenyl-6-phenylamino-8,11-dihydro-5,7,8,9,11A-pentaaza-cyclopenta[B]phenanthren-11-YL)-benzene-1,2-diol
CID 4325987
2-methoxy-5-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134806770
(E)-N-[4-(3,4-dimethoxyphenyl)-3-methyl-1-phenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine
CID 9600556
2-methoxy-4-[(17S)-15-methyl-13-phenyl-9-[3-(trifluoromethyl)anilino]-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]phenol
CID 1613532
2-methoxy-4-[(17R)-15-methyl-13-phenyl-9-[3-(trifluoromethyl)anilino]-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]phenol
CID 1613533
(2S)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2113443
(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2113444
(17S)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
CID 2405706
(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
CID 2405707
(2R)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425453
(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425455

Frequently Asked Questions

What is the IUPAC name of 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol (CID 4995070) is 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol is COc1ccc(C2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)cc1O.
What is the InChIKey of 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
The InChIKey is YZFZXUSAOZDHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2/c1-13-4-7-17(8-5-13)30-24-21(14(2)28-30)22(15-6-9-20(32-3)19(31)10-15)29-12-16(25)11-18(26)23(29)27-24/h4-12,22,31H,1-3H3.
What are the key properties of 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol?
5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol has a molecular weight of 467.36 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 4995070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).