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

C27H24N6O2 — CID 1077312

IUPAC6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1
InChIInChI=1S/C27H24N6O2/c1-18-7-6-13-33-24(18)31-25-22(27(33)35)15-21(26(34)30-17-20-10-5-12-29-16-20)23(28)32(25)14-11-19-8-3-2-4-9-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-23+
InChIKeyDGDJPNFRJHLNOU-WEMUOSSPSA-N
MW464.53 g/mol
LogP3.00
Rot. Bonds6

About 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-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 1077312) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077312
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1
InChIInChI=1S/C27H24N6O2/c1-18-7-6-13-33-24(18)31-25-22(27(33)35)15-21(26(34)30-17-20-10-5-12-29-16-20)23(28)32(25)14-11-19-8-3-2-4-9-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-23+
InChIKeyDGDJPNFRJHLNOU-WEMUOSSPSA-N
XLogP3.00
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077312) is 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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 DGDJPNFRJHLNOU-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-7-6-13-33-24(18)31-25-22(27(33)35)15-21(26(34)30-17-20-10-5-12-29-16-20)23(28)32(25)14-11-19-8-3-2-4-9-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)/b28-23+.
What are the key properties of 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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-11-methyl-2-oxo-7-(2-phenylethyl)-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 464.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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 1077312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).