(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide

C23H33N3O3 — CID 126641226

IUPAC(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide
SMILESC=C(OC)/C(=C\C/C=C\C)[C@@H](C(=C)C(N)=O)c1c(OCC)ncc(C)c1NCC
InChIInChI=1S/C23H33N3O3/c1-8-11-12-13-18(17(6)28-7)19(16(5)22(24)27)20-21(25-9-2)15(4)14-26-23(20)29-10-3/h8,11,13-14,19H,5-6,9-10,12H2,1-4,7H3,(H2,24,27)(H,25,26)/b11-8-,18-13+/t19-/m1/s1
InChIKeyUSQVAJBWVOGAQD-OHUVANJISA-N
MW399.54 g/mol
LogP4.40
Rot. Bonds12

About (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide

(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide (PubChem CID 126641226) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide.

Molecular Properties

Compound Name(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide
PubChem CID126641226
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide
SMILESC=C(OC)/C(=C\C/C=C\C)[C@@H](C(=C)C(N)=O)c1c(OCC)ncc(C)c1NCC
InChIInChI=1S/C23H33N3O3/c1-8-11-12-13-18(17(6)28-7)19(16(5)22(24)27)20-21(25-9-2)15(4)14-26-23(20)29-10-3/h8,11,13-14,19H,5-6,9-10,12H2,1-4,7H3,(H2,24,27)(H,25,26)/b11-8-,18-13+/t19-/m1/s1
InChIKeyUSQVAJBWVOGAQD-OHUVANJISA-N
XLogP4.40
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide?
The IUPAC name of (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide (CID 126641226) is (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide.
What is the SMILES notation for (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide?
The canonical SMILES for (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide is C=C(OC)/C(=C\C/C=C\C)[C@@H](C(=C)C(N)=O)c1c(OCC)ncc(C)c1NCC.
What is the InChIKey of (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide?
The InChIKey is USQVAJBWVOGAQD-OHUVANJISA-N. The full InChI is InChI=1S/C23H33N3O3/c1-8-11-12-13-18(17(6)28-7)19(16(5)22(24)27)20-21(25-9-2)15(4)14-26-23(20)29-10-3/h8,11,13-14,19H,5-6,9-10,12H2,1-4,7H3,(H2,24,27)(H,25,26)/b11-8-,18-13+/t19-/m1/s1.
What are the key properties of (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide?
(3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide has a molecular weight of 399.54 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z,7Z)-3-[2-ethoxy-4-(ethylamino)-5-methyl-3-pyridinyl]-4-(1-methoxyethenyl)-2-methylidenenona-4,7-dienamide is sourced from PubChem (CID 126641226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).