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

C27H30N6O3 — CID 4996589

IUPAC6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/b28-23+
InChIKeyDXSZENUIGCAFOY-WEMUOSSPSA-N
MW486.58 g/mol
LogP2.26
Rot. Bonds6

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

6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4996589) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID4996589
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
InChIInChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/b28-23+
InChIKeyDXSZENUIGCAFOY-WEMUOSSPSA-N
XLogP2.26
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.26
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-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4996589) is 6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1.
What is the InChIKey of 6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DXSZENUIGCAFOY-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/b28-23+.
What are the key properties of 6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-(1-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 4996589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).