(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide

C29H33N3O2 — CID 137475586

IUPAC(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C=C)C(=O)NC(=C/C=C)/C(C)=C(\C=C)c1cc(N/C(C=C)=C/C)c(=O)n(C)c1
InChIInChI=1S/C29H33N3O2/c1-9-15-18-22(16-10-2)28(33)31-26(17-11-3)21(7)25(14-6)23-19-27(29(34)32(8)20-23)30-24(12-4)13-5/h9-20,30H,1-4,6H2,5,7-8H3,(H,31,33)/b18-15-,22-16+,24-13+,25-21+,26-17+
InChIKeyKBERFPMGTHOJKC-YVIYIGAESA-N
MW455.60 g/mol
LogP5.89
Rot. Bonds12

About (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide

(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide (PubChem CID 137475586) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide
PubChem CID137475586
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide
SMILESC=C/C=C\C(=C/C=C)C(=O)NC(=C/C=C)/C(C)=C(\C=C)c1cc(N/C(C=C)=C/C)c(=O)n(C)c1
InChIInChI=1S/C29H33N3O2/c1-9-15-18-22(16-10-2)28(33)31-26(17-11-3)21(7)25(14-6)23-19-27(29(34)32(8)20-23)30-24(12-4)13-5/h9-20,30H,1-4,6H2,5,7-8H3,(H,31,33)/b18-15-,22-16+,24-13+,25-21+,26-17+
InChIKeyKBERFPMGTHOJKC-YVIYIGAESA-N
XLogP5.89
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide (CID 137475586) is (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide is C=C/C=C\C(=C/C=C)C(=O)NC(=C/C=C)/C(C)=C(\C=C)c1cc(N/C(C=C)=C/C)c(=O)n(C)c1.
What is the InChIKey of (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide?
The InChIKey is KBERFPMGTHOJKC-YVIYIGAESA-N. The full InChI is InChI=1S/C29H33N3O2/c1-9-15-18-22(16-10-2)28(33)31-26(17-11-3)21(7)25(14-6)23-19-27(29(34)32(8)20-23)30-24(12-4)13-5/h9-20,30H,1-4,6H2,5,7-8H3,(H,31,33)/b18-15-,22-16+,24-13+,25-21+,26-17+.
What are the key properties of (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide?
(2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide has a molecular weight of 455.60 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-[(3E,5E)-5-methyl-6-[1-methyl-6-oxo-5-[[(3E)-penta-1,3-dien-3-yl]amino]-3-pyridinyl]octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide is sourced from PubChem (CID 137475586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).