(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide

C38H35N3O4 — CID 70002476

IUPAC(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C=C/C(=C/c3ccccc3)C=C2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1
InChIInChI=1S/C38H35N3O4/c1-3-5-7-14-29-18-19-31(38(44)45-29)37(43)41-22-21-27(23-26-12-8-6-9-13-26)24-35(41)36(42)39-28-17-20-34-32(25-28)30-15-10-11-16-33(30)40(34)4-2/h6,8-13,15-25H,3-5,7,14H2,1-2H3,(H,39,42)/b27-23-
InChIKeyIDIXFPOUHFIKOS-VYIQYICTSA-N
MW597.72 g/mol
LogP8.08
Rot. Bonds9

About (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide

(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide (PubChem CID 70002476) has the molecular formula C38H35N3O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide
PubChem CID70002476
Molecular FormulaC38H35N3O4
Molecular Weight597.72 g/mol
Exact Mass597.26
IUPAC Name(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C=C/C(=C/c3ccccc3)C=C2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1
InChIInChI=1S/C38H35N3O4/c1-3-5-7-14-29-18-19-31(38(44)45-29)37(43)41-22-21-27(23-26-12-8-6-9-13-26)24-35(41)36(42)39-28-17-20-34-32(25-28)30-15-10-11-16-33(30)40(34)4-2/h6,8-13,15-25H,3-5,7,14H2,1-2H3,(H,39,42)/b27-23-
InChIKeyIDIXFPOUHFIKOS-VYIQYICTSA-N
XLogP8.08
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide?
The IUPAC name of (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide (CID 70002476) is (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide.
What is the SMILES notation for (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide?
The canonical SMILES for (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide is CCCCCc1ccc(C(=O)N2C=C/C(=C/c3ccccc3)C=C2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1.
What is the InChIKey of (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide?
The InChIKey is IDIXFPOUHFIKOS-VYIQYICTSA-N. The full InChI is InChI=1S/C38H35N3O4/c1-3-5-7-14-29-18-19-31(38(44)45-29)37(43)41-22-21-27(23-26-12-8-6-9-13-26)24-35(41)36(42)39-28-17-20-34-32(25-28)30-15-10-11-16-33(30)40(34)4-2/h6,8-13,15-25H,3-5,7,14H2,1-2H3,(H,39,42)/b27-23-.
What are the key properties of (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide?
(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide is sourced from PubChem (CID 70002476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).