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

C25H27N7O3 — CID 1309471

IUPAC6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C25H27N7O3/c1-17-4-3-8-31-22(17)29-23-20(25(31)34)14-19(21(26)32(23)16-18-5-2-6-27-15-18)24(33)28-7-9-30-10-12-35-13-11-30/h2-6,8,14-15,26H,7,9-13,16H2,1H3,(H,28,33)/b26-21+
InChIKeySUJXYFPBVPQZKX-YYADALCUSA-N
MW473.54 g/mol
LogP0.94
Rot. Bonds6

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

6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1309471) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1309471
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C25H27N7O3/c1-17-4-3-8-31-22(17)29-23-20(25(31)34)14-19(21(26)32(23)16-18-5-2-6-27-15-18)24(33)28-7-9-30-10-12-35-13-11-30/h2-6,8,14-15,26H,7,9-13,16H2,1H3,(H,28,33)/b26-21+
InChIKeySUJXYFPBVPQZKX-YYADALCUSA-N
XLogP0.94
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1309471) is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1.
What is the InChIKey of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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 SUJXYFPBVPQZKX-YYADALCUSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-17-4-3-8-31-22(17)29-23-20(25(31)34)14-19(21(26)32(23)16-18-5-2-6-27-15-18)24(33)28-7-9-30-10-12-35-13-11-30/h2-6,8,14-15,26H,7,9-13,16H2,1H3,(H,28,33)/b26-21+.
What are the key properties of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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 473.54 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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 1309471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).