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

C26H27N5O4 — CID 3308980

IUPAC6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C26H27N5O4/c1-34-18-9-7-17(8-10-18)11-13-31-23(27)20(25(32)28-16-19-5-4-14-35-19)15-21-24(31)29-22-6-2-3-12-30(22)26(21)33/h2-3,6-10,12,15,19,27H,4-5,11,13-14,16H2,1H3,(H,28,32)/b27-23+
InChIKeyFNVLHHDBLFNNAM-SLEBQGDGSA-N
MW473.53 g/mol
LogP2.29
Rot. Bonds7

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

6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3308980) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3308980
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C26H27N5O4/c1-34-18-9-7-17(8-10-18)11-13-31-23(27)20(25(32)28-16-19-5-4-14-35-19)15-21-24(31)29-22-6-2-3-12-30(22)26(21)33/h2-3,6-10,12,15,19,27H,4-5,11,13-14,16H2,1H3,(H,28,32)/b27-23+
InChIKeyFNVLHHDBLFNNAM-SLEBQGDGSA-N
XLogP2.29
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.29
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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3308980) is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is FNVLHHDBLFNNAM-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-18-9-7-17(8-10-18)11-13-31-23(27)20(25(32)28-16-19-5-4-14-35-19)15-21-24(31)29-22-6-2-3-12-30(22)26(21)33/h2-3,6-10,12,15,19,27H,4-5,11,13-14,16H2,1H3,(H,28,32)/b27-23+.
What are the key properties of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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 473.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(oxolan-2-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 3308980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).