(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide

C22H27N5O3 — CID 87073948

IUPAC(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide
SMILESC=C/C(C(=O)NC(/C=C\C=C\c1c[nH]c(=O)c(NC(=O)NC)c1)=C\C)=C(N)\C=C\C
InChIInChI=1S/C22H27N5O3/c1-5-10-18(23)17(7-3)20(28)26-16(6-2)12-9-8-11-15-13-19(21(29)25-14-15)27-22(30)24-4/h5-14H,3,23H2,1-2,4H3,(H,25,29)(H,26,28)(H2,24,27,30)/b10-5+,11-8+,12-9-,16-6-,18-17-
InChIKeyJTKLXYILXPYERX-LPSZAODUSA-N
MW409.49 g/mol
LogP2.69
Rot. Bonds8

About (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide

(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide (PubChem CID 87073948) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide
PubChem CID87073948
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide
SMILESC=C/C(C(=O)NC(/C=C\C=C\c1c[nH]c(=O)c(NC(=O)NC)c1)=C\C)=C(N)\C=C\C
InChIInChI=1S/C22H27N5O3/c1-5-10-18(23)17(7-3)20(28)26-16(6-2)12-9-8-11-15-13-19(21(29)25-14-15)27-22(30)24-4/h5-14H,3,23H2,1-2,4H3,(H,25,29)(H,26,28)(H2,24,27,30)/b10-5+,11-8+,12-9-,16-6-,18-17-
InChIKeyJTKLXYILXPYERX-LPSZAODUSA-N
XLogP2.69
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide (CID 87073948) is (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide is C=C/C(C(=O)NC(/C=C\C=C\c1c[nH]c(=O)c(NC(=O)NC)c1)=C\C)=C(N)\C=C\C.
What is the InChIKey of (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide?
The InChIKey is JTKLXYILXPYERX-LPSZAODUSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-5-10-18(23)17(7-3)20(28)26-16(6-2)12-9-8-11-15-13-19(21(29)25-14-15)27-22(30)24-4/h5-14H,3,23H2,1-2,4H3,(H,25,29)(H,26,28)(H2,24,27,30)/b10-5+,11-8+,12-9-,16-6-,18-17-.
What are the key properties of (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide?
(2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide has a molecular weight of 409.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-amino-2-ethenyl-N-[(2Z,4Z,6E)-7-[5-(methylcarbamoylamino)-6-oxo-1H-pyridin-3-yl]hepta-2,4,6-trien-3-yl]hexa-2,4-dienamide is sourced from PubChem (CID 87073948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).