5-hydroxy-2-(3-methoxypropyl)-3-propan-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

C29H33N3O4 — CID 70368609

IUPAC5-hydroxy-2-(3-methoxypropyl)-3-propan-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
SMILESCOCCCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H33N3O4/c1-19(2)31-25(13-8-18-36-3)32(30-17-16-24(33)28(34)27(30)29(31)35)26-22-11-6-4-9-20(22)14-15-21-10-5-7-12-23(21)26/h4-7,9-12,16-17,19,25-26,34H,8,13-15,18H2,1-3H3
InChIKeyOCVQZPOWELRVPQ-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.00
Rot. Bonds6

About 5-hydroxy-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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 70368609) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-hydroxy-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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 CID70368609
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name5-hydroxy-2-(3-methoxypropyl)-3-propan-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
SMILESCOCCCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H33N3O4/c1-19(2)31-25(13-8-18-36-3)32(30-17-16-24(33)28(34)27(30)29(31)35)26-22-11-6-4-9-20(22)14-15-21-10-5-7-12-23(21)26/h4-7,9-12,16-17,19,25-26,34H,8,13-15,18H2,1-3H3
InChIKeyOCVQZPOWELRVPQ-UHFFFAOYSA-N
XLogP4.00
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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 70368609) is 5-hydroxy-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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 COCCCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5-hydroxy-2-(3-methoxypropyl)-3-propan-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 OCVQZPOWELRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19(2)31-25(13-8-18-36-3)32(30-17-16-24(33)28(34)27(30)29(31)35)26-22-11-6-4-9-20(22)14-15-21-10-5-7-12-23(21)26/h4-7,9-12,16-17,19,25-26,34H,8,13-15,18H2,1-3H3.
What are the key properties of 5-hydroxy-2-(3-methoxypropyl)-3-propan-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-2-(3-methoxypropyl)-3-propan-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 487.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-methoxypropyl)-3-propan-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 70368609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).