(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide

C28H31N5O5 — CID 18532329

IUPAC(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide
SMILESC=C/C(=C\C(=C/CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C)OC)OC
InChIInChI=1S/C28H31N5O5/c1-6-21(36-4)17-22(37-5)11-12-25(34)31-26-20(18-29)16-23-27(33(26)14-9-15-38-19(2)3)30-24-10-7-8-13-32(24)28(23)35/h6-8,10-11,13,16-17,19H,1,9,12,14-15H2,2-5H3/b21-17+,22-11+,31-26+
InChIKeyGGHMZHNABFMNDH-PXLGLZSRSA-N
MW517.59 g/mol
LogP3.40
Rot. Bonds11

About (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide

(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide (PubChem CID 18532329) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide.

Molecular Properties

Compound Name(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide
PubChem CID18532329
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide
SMILESC=C/C(=C\C(=C/CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C)OC)OC
InChIInChI=1S/C28H31N5O5/c1-6-21(36-4)17-22(37-5)11-12-25(34)31-26-20(18-29)16-23-27(33(26)14-9-15-38-19(2)3)30-24-10-7-8-13-32(24)28(23)35/h6-8,10-11,13,16-17,19H,1,9,12,14-15H2,2-5H3/b21-17+,22-11+,31-26+
InChIKeyGGHMZHNABFMNDH-PXLGLZSRSA-N
XLogP3.40
TPSA120.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide?
The IUPAC name of (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide (CID 18532329) is (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide.
What is the SMILES notation for (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide?
The canonical SMILES for (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide is C=C/C(=C\C(=C/CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C)OC)OC.
What is the InChIKey of (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide?
The InChIKey is GGHMZHNABFMNDH-PXLGLZSRSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-6-21(36-4)17-22(37-5)11-12-25(34)31-26-20(18-29)16-23-27(33(26)14-9-15-38-19(2)3)30-24-10-7-8-13-32(24)28(23)35/h6-8,10-11,13,16-17,19H,1,9,12,14-15H2,2-5H3/b21-17+,22-11+,31-26+.
What are the key properties of (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide?
(3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide has a molecular weight of 517.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4,6-dimethoxyocta-3,5,7-trienamide is sourced from PubChem (CID 18532329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).