6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C33H28N4O2 — CID 3813163

IUPAC6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1ccc(C(C)C)c(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)c1
InChIInChI=1S/C33H28N4O2/c1-20(2)24-15-13-21(3)17-27(24)38-18-28-35-32-30-29(23-10-5-4-6-11-23)26-16-14-22-9-7-8-12-25(22)31(26)39-33(30)34-19-37(32)36-28/h4-17,19-20,29H,18H2,1-3H3
InChIKeyMHKKVEUKETYVCM-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.57
Rot. Bonds5

About 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3813163) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID3813163
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1ccc(C(C)C)c(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)c1
InChIInChI=1S/C33H28N4O2/c1-20(2)24-15-13-21(3)17-27(24)38-18-28-35-32-30-29(23-10-5-4-6-11-23)26-16-14-22-9-7-8-12-25(22)31(26)39-33(30)34-19-37(32)36-28/h4-17,19-20,29H,18H2,1-3H3
InChIKeyMHKKVEUKETYVCM-UHFFFAOYSA-N
XLogP7.57
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3813163) is 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Cc1ccc(C(C)C)c(OCc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)c1.
What is the InChIKey of 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is MHKKVEUKETYVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-20(2)24-15-13-21(3)17-27(24)38-18-28-35-32-30-29(23-10-5-4-6-11-23)26-16-14-22-9-7-8-12-25(22)31(26)39-33(30)34-19-37(32)36-28/h4-17,19-20,29H,18H2,1-3H3.
What are the key properties of 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 512.61 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).