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

C27H30N6O3 — CID 1311835

IUPAC6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1
InChIInChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-13-31-14-16-36-17-15-31)23(28)32(25)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)/b28-23+
InChIKeySDINGFXVXNJCRR-WEMUOSSPSA-N
MW486.58 g/mol
LogP1.74
Rot. Bonds7

About 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1311835) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1311835
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1
InChIInChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-13-31-14-16-36-17-15-31)23(28)32(25)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)/b28-23+
InChIKeySDINGFXVXNJCRR-WEMUOSSPSA-N
XLogP1.74
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 51.74
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-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1311835) is 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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)c3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is SDINGFXVXNJCRR-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-13-31-14-16-36-17-15-31)23(28)32(25)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)/b28-23+.
What are the key properties of 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-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-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1311835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).