methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate

C28H30N4O5 — CID 70370403

IUPACmethyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H30N4O5/c1-17(2)31-23(16-29-28(36)37-3)32(30-15-14-22(33)26(34)25(30)27(31)35)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,14-15,17,23-24,34H,12-13,16H2,1-3H3,(H,29,36)
InChIKeyJXZGETWITLIEQI-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.93
Rot. Bonds4

About methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate

methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate (PubChem CID 70370403) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate
PubChem CID70370403
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namemethyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H30N4O5/c1-17(2)31-23(16-29-28(36)37-3)32(30-15-14-22(33)26(34)25(30)27(31)35)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,14-15,17,23-24,34H,12-13,16H2,1-3H3,(H,29,36)
InChIKeyJXZGETWITLIEQI-UHFFFAOYSA-N
XLogP2.93
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate with MolForge

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Related Compounds

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
N-methyl-N-[[5-methyl-1-(15-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12-pentaenyl)-4,6-dioxo-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide
CID 134385117
10-hydroxy-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,3,4,4a,11a-hexahydropyrido[1,2-b]cinnoline-9,11-dione
CID 172970713
5-hydroxy-3-(2-hydroxyethyl)-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 70368790
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 161115382
5-hydroxy-3-(1-morpholin-4-ylpropan-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 70368944
(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 158867379
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1,3-dimethoxypropan-2-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368464
(3R)-11-hydroxy-2-[(2R)-5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970278
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
1-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484255

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate (CID 70370403) is methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate is COC(=O)NCC1N(C(C)C)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.
What is the InChIKey of methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate?
The InChIKey is JXZGETWITLIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17(2)31-23(16-29-28(36)37-3)32(30-15-14-22(33)26(34)25(30)27(31)35)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,14-15,17,23-24,34H,12-13,16H2,1-3H3,(H,29,36).
What are the key properties of methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate?
methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-hydroxy-4,6-dioxo-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]triazin-2-yl]methyl]carbamate is sourced from PubChem (CID 70370403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).