6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C28H26N6O3 — CID 4617997

IUPAC6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C28H26N6O3/c1-18-5-4-13-34-25(18)32-26-23(28(34)36)15-22(27(35)31-17-20-6-3-12-30-16-20)24(29)33(26)14-11-19-7-9-21(37-2)10-8-19/h3-10,12-13,15-16,29H,11,14,17H2,1-2H3,(H,31,35)/b29-24+
InChIKeyWMKBBWXQNFSSNO-RMLRFSFXSA-N
MW494.56 g/mol
LogP3.01
Rot. Bonds7

About 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4617997) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID4617997
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C28H26N6O3/c1-18-5-4-13-34-25(18)32-26-23(28(34)36)15-22(27(35)31-17-20-6-3-12-30-16-20)24(29)33(26)14-11-19-7-9-21(37-2)10-8-19/h3-10,12-13,15-16,29H,11,14,17H2,1-2H3,(H,31,35)/b29-24+
InChIKeyWMKBBWXQNFSSNO-RMLRFSFXSA-N
XLogP3.01
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4617997) is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is WMKBBWXQNFSSNO-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-18-5-4-13-34-25(18)32-26-23(28(34)36)15-22(27(35)31-17-20-6-3-12-30-16-20)24(29)33(26)14-11-19-7-9-21(37-2)10-8-19/h3-10,12-13,15-16,29H,11,14,17H2,1-2H3,(H,31,35)/b29-24+.
What are the key properties of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 4617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).