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

C28H25N5O3 — CID 3805646

IUPAC6-imino-N-[(4-methoxyphenyl)methyl]-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)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C28H25N5O3/c1-36-21-12-10-20(11-13-21)18-30-27(34)22-17-23-26(31-24-9-5-6-15-32(24)28(23)35)33(25(22)29)16-14-19-7-3-2-4-8-19/h2-13,15,17,29H,14,16,18H2,1H3,(H,30,34)/b29-25+
InChIKeyAPMHAUXGTHQWRF-XLVZBRSZSA-N
MW479.54 g/mol
LogP3.31
Rot. Bonds7

About 6-imino-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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 3805646) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-imino-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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 CID3805646
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name6-imino-N-[(4-methoxyphenyl)methyl]-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)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIInChI=1S/C28H25N5O3/c1-36-21-12-10-20(11-13-21)18-30-27(34)22-17-23-26(31-24-9-5-6-15-32(24)28(23)35)33(25(22)29)16-14-19-7-3-2-4-8-19/h2-13,15,17,29H,14,16,18H2,1H3,(H,30,34)/b29-25+
InChIKeyAPMHAUXGTHQWRF-XLVZBRSZSA-N
XLogP3.31
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.31
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-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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 3805646) is 6-imino-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1.
What is the InChIKey of 6-imino-N-[(4-methoxyphenyl)methyl]-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 APMHAUXGTHQWRF-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-36-21-12-10-20(11-13-21)18-30-27(34)22-17-23-26(31-24-9-5-6-15-32(24)28(23)35)33(25(22)29)16-14-19-7-3-2-4-8-19/h2-13,15,17,29H,14,16,18H2,1H3,(H,30,34)/b29-25+.
What are the key properties of 6-imino-N-[(4-methoxyphenyl)methyl]-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-N-[(4-methoxyphenyl)methyl]-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 479.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-[(4-methoxyphenyl)methyl]-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 3805646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).