N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

C37H53N3O2 — CID 161180871

IUPACN-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCNC(=O)c1ccc(CCN2CCCC2)nc1
InChIInChI=1S/C37H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(41)25-23-29-38-37(42)34-26-27-35(39-33-34)28-32-40-30-21-22-31-40/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,33H,2,5,8,11,14,17,20-25,28-32H2,1H3,(H,38,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyUSKYJMWNVQIFIE-KUBAVDMBSA-N
MW571.85 g/mol
LogP8.28
Rot. Bonds22

About N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 161180871) has the molecular formula C37H53N3O2 and a molecular weight of 571.85 g/mol. Its IUPAC name is N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID161180871
Molecular FormulaC37H53N3O2
Molecular Weight571.85 g/mol
Exact Mass571.41
IUPAC NameN-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCNC(=O)c1ccc(CCN2CCCC2)nc1
InChIInChI=1S/C37H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(41)25-23-29-38-37(42)34-26-27-35(39-33-34)28-32-40-30-21-22-31-40/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,33H,2,5,8,11,14,17,20-25,28-32H2,1H3,(H,38,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyUSKYJMWNVQIFIE-KUBAVDMBSA-N
XLogP8.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (CID 161180871) is N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCNC(=O)c1ccc(CCN2CCCC2)nc1.
What is the InChIKey of N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is USKYJMWNVQIFIE-KUBAVDMBSA-N. The full InChI is InChI=1S/C37H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(41)25-23-29-38-37(42)34-26-27-35(39-33-34)28-32-40-30-21-22-31-40/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,33H,2,5,8,11,14,17,20-25,28-32H2,1H3,(H,38,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 571.85 g/mol, XLogP of 8.28, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]-6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 161180871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).