5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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

C30H34N4O4S — CID 134484184

IUPAC5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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
SMILESCSCC(=O)CNCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C30H34N4O4S/c1-19(2)33-26(17-31-16-22(35)18-39-3)34(32-15-14-25(36)29(37)28(32)30(33)38)27-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)27/h4-11,14-15,19,26-27,31,37H,12-13,16-18H2,1-3H3
InChIKeyRMVDMPQXZYJIFN-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.09
Rot. Bonds8

About 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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 134484184) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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 CID134484184
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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
SMILESCSCC(=O)CNCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C30H34N4O4S/c1-19(2)33-26(17-31-16-22(35)18-39-3)34(32-15-14-25(36)29(37)28(32)30(33)38)27-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)27/h4-11,14-15,19,26-27,31,37H,12-13,16-18H2,1-3H3
InChIKeyRMVDMPQXZYJIFN-UHFFFAOYSA-N
XLogP3.09
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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 134484184) is 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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 CSCC(=O)CNCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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 RMVDMPQXZYJIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-19(2)33-26(17-31-16-22(35)18-39-3)34(32-15-14-25(36)29(37)28(32)30(33)38)27-23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)27/h4-11,14-15,19,26-27,31,37H,12-13,16-18H2,1-3H3.
What are the key properties of 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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-methylsulfanyl-2-oxopropyl)amino]methyl]-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 546.69 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(3-methylsulfanyl-2-oxopropyl)amino]methyl]-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 134484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).