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

C31H38N4O3 — CID 134385117

IUPACN-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
SMILESCC(=O)N(C)CC1N(C(C)C)C(=O)c2c(C)c(=O)ccn2N1C1C2=C(C=CCC2C)CCc2ccccc21
InChIInChI=1S/C31H38N4O3/c1-19(2)34-27(18-32(6)22(5)36)35(33-17-16-26(37)21(4)29(33)31(34)38)30-25-13-8-7-11-23(25)14-15-24-12-9-10-20(3)28(24)30/h7-9,11-13,16-17,19-20,27,30H,10,14-15,18H2,1-6H3
InChIKeyKHNUOHXAOSMNRQ-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.34
Rot. Bonds4

About 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

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 (PubChem CID 134385117) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID134385117
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC NameN-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
SMILESCC(=O)N(C)CC1N(C(C)C)C(=O)c2c(C)c(=O)ccn2N1C1C2=C(C=CCC2C)CCc2ccccc21
InChIInChI=1S/C31H38N4O3/c1-19(2)34-27(18-32(6)22(5)36)35(33-17-16-26(37)21(4)29(33)31(34)38)30-25-13-8-7-11-23(25)14-15-24-12-9-10-20(3)28(24)30/h7-9,11-13,16-17,19-20,27,30H,10,14-15,18H2,1-6H3
InChIKeyKHNUOHXAOSMNRQ-UHFFFAOYSA-N
XLogP4.34
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)CC1N(C(C)C)C(=O)c2c(C)c(=O)ccn2N1C1C2=C(C=CCC2C)CCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is KHNUOHXAOSMNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-19(2)34-27(18-32(6)22(5)36)35(33-17-16-26(37)21(4)29(33)31(34)38)30-25-13-8-7-11-23(25)14-15-24-12-9-10-20(3)28(24)30/h7-9,11-13,16-17,19-20,27,30H,10,14-15,18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 514.67 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).