5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H29N3O4 — CID 70368435

IUPAC5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCC(COC)N1CN(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C27H29N3O4/c1-3-20(16-34-2)28-17-30(29-15-14-23(31)26(32)25(29)27(28)33)24-21-10-6-4-8-18(21)12-13-19-9-5-7-11-22(19)24/h4-11,14-15,20,24,32H,3,12-13,16-17H2,1-2H3
InChIKeyFYDBBBBCVXPELV-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.22
Rot. Bonds5

About 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368435) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368435
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCC(COC)N1CN(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C27H29N3O4/c1-3-20(16-34-2)28-17-30(29-15-14-23(31)26(32)25(29)27(28)33)24-21-10-6-4-8-18(21)12-13-19-9-5-7-11-22(19)24/h4-11,14-15,20,24,32H,3,12-13,16-17H2,1-2H3
InChIKeyFYDBBBBCVXPELV-UHFFFAOYSA-N
XLogP3.22
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368435) is 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCC(COC)N1CN(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is FYDBBBBCVXPELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-20(16-34-2)28-17-30(29-15-14-23(31)26(32)25(29)27(28)33)24-21-10-6-4-8-18(21)12-13-19-9-5-7-11-22(19)24/h4-11,14-15,20,24,32H,3,12-13,16-17H2,1-2H3.
What are the key properties of 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 459.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(1-methoxybutan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).