(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

C26H23N5O — CID 136867341

IUPAC(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
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H23N5O/c1-16-8-4-6-10-21(16)31-25-23(17(2)29-31)24(18-12-14-19(32-3)15-13-18)30-22-11-7-5-9-20(22)27-26(30)28-25/h4-15,24H,1-3H3,(H,27,28)/t24-/m1/s1
InChIKeyZMTQIUWBXQPCIF-XMMPIXPASA-N
MW421.50 g/mol
LogP5.54
Rot. Bonds3

About (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

(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 (PubChem CID 136867341) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136867341
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name(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
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H23N5O/c1-16-8-4-6-10-21(16)31-25-23(17(2)29-31)24(18-12-14-19(32-3)15-13-18)30-22-11-7-5-9-20(22)27-26(30)28-25/h4-15,24H,1-3H3,(H,27,28)/t24-/m1/s1
InChIKeyZMTQIUWBXQPCIF-XMMPIXPASA-N
XLogP5.54
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C)c3Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (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?
The InChIKey is ZMTQIUWBXQPCIF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N5O/c1-16-8-4-6-10-21(16)31-25-23(17(2)29-31)24(18-12-14-19(32-3)15-13-18)30-22-11-7-5-9-20(22)27-26(30)28-25/h4-15,24H,1-3H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.50 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136867341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).