2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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

C29H21N5O3 — CID 3637442

IUPAC2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC
InChIInChI=1S/C29H21N5O3/c1-35-21-12-11-18(15-23(21)36-2)24-25-19-8-4-3-7-17(19)10-13-22(25)37-29-26(24)28-32-27(33-34(28)16-31-29)20-9-5-6-14-30-20/h3-16,24H,1-2H3
InChIKeyHMMFNBSOBFZJDJ-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.64
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-pyridin-2-yl-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 3637442) has the molecular formula C29H21N5O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-pyridin-2-yl-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 CID3637442
Molecular FormulaC29H21N5O3
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC
InChIInChI=1S/C29H21N5O3/c1-35-21-12-11-18(15-23(21)36-2)24-25-19-8-4-3-7-17(19)10-13-22(25)37-29-26(24)28-32-27(33-34(28)16-31-29)20-9-5-6-14-30-20/h3-16,24H,1-2H3
InChIKeyHMMFNBSOBFZJDJ-UHFFFAOYSA-N
XLogP5.64
TPSA83.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-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 3637442) is 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-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(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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 HMMFNBSOBFZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O3/c1-35-21-12-11-18(15-23(21)36-2)24-25-19-8-4-3-7-17(19)10-13-22(25)37-29-26(24)28-32-27(33-34(28)16-31-29)20-9-5-6-14-30-20/h3-16,24H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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-pyridin-2-yl-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 487.52 g/mol, XLogP of 5.64, 4 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-pyridin-2-yl-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 3637442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).