N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide

C26H34N4O3 — CID 67215550

IUPACN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1C=Cc1ccc(CN(CC)CC)cc1)C(=O)C(N)=O
InChIInChI=1S/C26H34N4O3/c1-4-7-10-23(24(31)25(27)32)29-26(33)21-9-8-17-28-22(21)16-15-19-11-13-20(14-12-19)18-30(5-2)6-3/h8-9,11-17,23H,4-7,10,18H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeySQRDDVRDSKVZNR-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.44
Rot. Bonds13

About N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide

N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide (PubChem CID 67215550) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide
PubChem CID67215550
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1C=Cc1ccc(CN(CC)CC)cc1)C(=O)C(N)=O
InChIInChI=1S/C26H34N4O3/c1-4-7-10-23(24(31)25(27)32)29-26(33)21-9-8-17-28-22(21)16-15-19-11-13-20(14-12-19)18-30(5-2)6-3/h8-9,11-17,23H,4-7,10,18H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeySQRDDVRDSKVZNR-UHFFFAOYSA-N
XLogP3.44
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide (CID 67215550) is N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide is CCCCC(NC(=O)c1cccnc1C=Cc1ccc(CN(CC)CC)cc1)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The InChIKey is SQRDDVRDSKVZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-4-7-10-23(24(31)25(27)32)29-26(33)21-9-8-17-28-22(21)16-15-19-11-13-20(14-12-19)18-30(5-2)6-3/h8-9,11-17,23H,4-7,10,18H2,1-3H3,(H2,27,32)(H,29,33).
What are the key properties of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide is sourced from PubChem (CID 67215550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).