14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

C30H24N6O2 — CID 3896869

IUPAC14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)C3c1ccccc1
InChIInChI=1S/C30H24N6O2/c1-19-11-9-10-16-23(19)37-17-24-32-28-27-26(21-12-5-3-6-13-21)25-20(2)33-36(22-14-7-4-8-15-22)30(25)38-29(27)31-18-35(28)34-24/h3-16,18,26H,17H2,1-2H3
InChIKeyONFQNBYLQBNGSY-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.79
Rot. Bonds5

About 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (PubChem CID 3896869) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.

Molecular Properties

Compound Name14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
PubChem CID3896869
Molecular FormulaC30H24N6O2
Molecular Weight500.56 g/mol
Exact Mass500.20
IUPAC Name14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)C3c1ccccc1
InChIInChI=1S/C30H24N6O2/c1-19-11-9-10-16-23(19)37-17-24-32-28-27-26(21-12-5-3-6-13-21)25-20(2)33-36(22-14-7-4-8-15-22)30(25)38-29(27)31-18-35(28)34-24/h3-16,18,26H,17H2,1-2H3
InChIKeyONFQNBYLQBNGSY-UHFFFAOYSA-N
XLogP5.79
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The IUPAC name of 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (CID 3896869) is 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.
What is the SMILES notation for 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The canonical SMILES for 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is Cc1ccccc1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)C3c1ccccc1.
What is the InChIKey of 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The InChIKey is ONFQNBYLQBNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2/c1-19-11-9-10-16-23(19)37-17-24-32-28-27-26(21-12-5-3-6-13-21)25-20(2)33-36(22-14-7-4-8-15-22)30(25)38-29(27)31-18-35(28)34-24/h3-16,18,26H,17H2,1-2H3.
What are the key properties of 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene has a molecular weight of 500.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is sourced from PubChem (CID 3896869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).