6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C33H22N4O2 — CID 4038405

IUPAC6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(COc5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C33H22N4O2/c1-2-11-23(12-3-1)29-30-25-15-7-5-10-22(25)17-18-27(30)39-33-31(29)32-35-28(36-37(32)20-34-33)19-38-26-16-8-13-21-9-4-6-14-24(21)26/h1-18,20,29H,19H2
InChIKeyOCGKFHCEDCUZSG-UHFFFAOYSA-N
MW506.57 g/mol
LogP7.30
Rot. Bonds4

About 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 4038405) has the molecular formula C33H22N4O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID4038405
Molecular FormulaC33H22N4O2
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Name6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(COc5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C33H22N4O2/c1-2-11-23(12-3-1)29-30-25-15-7-5-10-22(25)17-18-27(30)39-33-31(29)32-35-28(36-37(32)20-34-33)19-38-26-16-8-13-21-9-4-6-14-24(21)26/h1-18,20,29H,19H2
InChIKeyOCGKFHCEDCUZSG-UHFFFAOYSA-N
XLogP7.30
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 4038405) is 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(COc5cccc6ccccc56)nc4c32)cc1.
What is the InChIKey of 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is OCGKFHCEDCUZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O2/c1-2-11-23(12-3-1)29-30-25-15-7-5-10-22(25)17-18-27(30)39-33-31(29)32-35-28(36-37(32)20-34-33)19-38-26-16-8-13-21-9-4-6-14-24(21)26/h1-18,20,29H,19H2.
What are the key properties of 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 506.57 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 4038405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).