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

C25H27N5O3 — CID 3151488

IUPAC7-(3-ethoxypropyl)-6-imino-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)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C25H27N5O3/c1-3-33-15-9-14-30-22(26)19(24(31)27-17(2)18-10-5-4-6-11-18)16-20-23(30)28-21-12-7-8-13-29(21)25(20)32/h4-8,10-13,16-17,26H,3,9,14-15H2,1-2H3,(H,27,31)/b26-22+
InChIKeyXYUHKFWLAFOTBO-XTCLZLMSSA-N
MW445.52 g/mol
LogP3.05
Rot. Bonds8

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

7-(3-ethoxypropyl)-6-imino-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 3151488) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-(3-ethoxypropyl)-6-imino-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 Name7-(3-ethoxypropyl)-6-imino-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 CID3151488
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name7-(3-ethoxypropyl)-6-imino-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)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C25H27N5O3/c1-3-33-15-9-14-30-22(26)19(24(31)27-17(2)18-10-5-4-6-11-18)16-20-23(30)28-21-12-7-8-13-29(21)25(20)32/h4-8,10-13,16-17,26H,3,9,14-15H2,1-2H3,(H,27,31)/b26-22+
InChIKeyXYUHKFWLAFOTBO-XTCLZLMSSA-N
XLogP3.05
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxypropyl)-6-imino-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 7-(3-ethoxypropyl)-6-imino-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 3151488) is 7-(3-ethoxypropyl)-6-imino-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 7-(3-ethoxypropyl)-6-imino-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 7-(3-ethoxypropyl)-6-imino-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)n3ccccc3nc2n1CCCOCC.
What is the InChIKey of 7-(3-ethoxypropyl)-6-imino-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 XYUHKFWLAFOTBO-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-33-15-9-14-30-22(26)19(24(31)27-17(2)18-10-5-4-6-11-18)16-20-23(30)28-21-12-7-8-13-29(21)25(20)32/h4-8,10-13,16-17,26H,3,9,14-15H2,1-2H3,(H,27,31)/b26-22+.
What are the key properties of 7-(3-ethoxypropyl)-6-imino-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-(3-ethoxypropyl)-6-imino-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 445.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxypropyl)-6-imino-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 3151488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).