9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C25H19N5O4 — CID 3827811

IUPAC9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC
InChIInChI=1S/C25H19N5O4/c1-32-18-6-3-15(11-20(18)33-2)21-17-5-4-16(31)12-19(17)34-25-22(21)24-28-23(29-30(24)13-27-25)14-7-9-26-10-8-14/h3-13,21,31H,1-2H3
InChIKeyVUVUOCNJIOZOLH-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.20
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 3827811) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID3827811
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC
InChIInChI=1S/C25H19N5O4/c1-32-18-6-3-15(11-20(18)33-2)21-17-5-4-16(31)12-19(17)34-25-22(21)24-28-23(29-30(24)13-27-25)14-7-9-26-10-8-14/h3-13,21,31H,1-2H3
InChIKeyVUVUOCNJIOZOLH-UHFFFAOYSA-N
XLogP4.20
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 3827811) is 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is VUVUOCNJIOZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-32-18-6-3-15(11-20(18)33-2)21-17-5-4-16(31)12-19(17)34-25-22(21)24-28-23(29-30(24)13-27-25)14-7-9-26-10-8-14/h3-13,21,31H,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 453.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 3827811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).