(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide

C28H30N6O5 — CID 18532337

IUPAC(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide
SMILESC=C/C=C\C(=C(\C)CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C)[N+](=O)[O-]
InChIInChI=1S/C28H30N6O5/c1-6-7-11-23(34(37)38)20(5)15-24(35)30-26-21(17-29)16-22-27(32(26)13-9-14-39-18(2)3)31-25-19(4)10-8-12-33(25)28(22)36/h6-8,10-12,16,18H,1,9,13-15H2,2-5H3/b11-7-,23-20+,30-26+
InChIKeyZCCSYHVASVKTKD-NIAOZKMRSA-N
MW530.59 g/mol
LogP3.75
Rot. Bonds10

About (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide

(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide (PubChem CID 18532337) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide.

Molecular Properties

Compound Name(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide
PubChem CID18532337
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide
SMILESC=C/C=C\C(=C(\C)CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C)[N+](=O)[O-]
InChIInChI=1S/C28H30N6O5/c1-6-7-11-23(34(37)38)20(5)15-24(35)30-26-21(17-29)16-22-27(32(26)13-9-14-39-18(2)3)31-25-19(4)10-8-12-33(25)28(22)36/h6-8,10-12,16,18H,1,9,13-15H2,2-5H3/b11-7-,23-20+,30-26+
InChIKeyZCCSYHVASVKTKD-NIAOZKMRSA-N
XLogP3.75
TPSA144.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide?
The IUPAC name of (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide (CID 18532337) is (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide.
What is the SMILES notation for (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide?
The canonical SMILES for (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide is C=C/C=C\C(=C(\C)CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C)[N+](=O)[O-].
What is the InChIKey of (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide?
The InChIKey is ZCCSYHVASVKTKD-NIAOZKMRSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-6-7-11-23(34(37)38)20(5)15-24(35)30-26-21(17-29)16-22-27(32(26)13-9-14-39-18(2)3)31-25-19(4)10-8-12-33(25)28(22)36/h6-8,10-12,16,18H,1,9,13-15H2,2-5H3/b11-7-,23-20+,30-26+.
What are the key properties of (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide?
(3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide has a molecular weight of 530.59 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[5-cyano-11-methyl-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]-3-methyl-4-nitroocta-3,5,7-trienamide is sourced from PubChem (CID 18532337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).