6-benzyl-2-(3,4-dimethoxyphenyl)-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

C31H24N4O3 — CID 3668500

IUPAC6-benzyl-2-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC
InChIInChI=1S/C31H24N4O3/c1-36-24-15-13-21(17-25(24)37-2)27-23-14-12-20-10-6-7-11-22(20)29(23)38-31-28(27)30-33-26(34-35(30)18-32-31)16-19-8-4-3-5-9-19/h3-15,17-18,27H,16H2,1-2H3
InChIKeyUOJNDCWGUDRTHD-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.17
Rot. Bonds5

About 6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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 3668500) has the molecular formula C31H24N4O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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 CID3668500
Molecular FormulaC31H24N4O3
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Name6-benzyl-2-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC
InChIInChI=1S/C31H24N4O3/c1-36-24-15-13-21(17-25(24)37-2)27-23-14-12-20-10-6-7-11-22(20)29(23)38-31-28(27)30-33-26(34-35(30)18-32-31)16-19-8-4-3-5-9-19/h3-15,17-18,27H,16H2,1-2H3
InChIKeyUOJNDCWGUDRTHD-UHFFFAOYSA-N
XLogP6.17
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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 3668500) is 6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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 COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC.
What is the InChIKey of 6-benzyl-2-(3,4-dimethoxyphenyl)-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 UOJNDCWGUDRTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3/c1-36-24-15-13-21(17-25(24)37-2)27-23-14-12-20-10-6-7-11-22(20)29(23)38-31-28(27)30-33-26(34-35(30)18-32-31)16-19-8-4-3-5-9-19/h3-15,17-18,27H,16H2,1-2H3.
What are the key properties of 6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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 500.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(3,4-dimethoxyphenyl)-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 3668500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).