2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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

C32H26N4O4 — CID 3518672

IUPAC2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H26N4O4/c1-37-22-12-8-19(9-13-22)16-27-34-31-30-28(21-11-14-24(38-2)26(17-21)39-3)29-23-7-5-4-6-20(23)10-15-25(29)40-32(30)33-18-36(31)35-27/h4-15,17-18,28H,16H2,1-3H3
InChIKeyJEKLGJJCPAPKHO-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.18
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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

2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 3518672) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 Name2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 CID3518672
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Name2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H26N4O4/c1-37-22-12-8-19(9-13-22)16-27-34-31-30-28(21-11-14-24(38-2)26(17-21)39-3)29-23-7-5-4-6-20(23)10-15-25(29)40-32(30)33-18-36(31)35-27/h4-15,17-18,28H,16H2,1-3H3
InChIKeyJEKLGJJCPAPKHO-UHFFFAOYSA-N
XLogP6.18
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 3518672) is 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 COc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 JEKLGJJCPAPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-37-22-12-8-19(9-13-22)16-27-34-31-30-28(21-11-14-24(38-2)26(17-21)39-3)29-23-7-5-4-6-20(23)10-15-25(29)40-32(30)33-18-36(31)35-27/h4-15,17-18,28H,16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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?
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 530.58 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 3518672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).