N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide

C29H30N4O3 — CID 66996094

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1C=Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c30-28(35)27(34)26(19-22-7-2-1-3-8-22)32-29(36)24-9-6-16-31-25(24)15-14-21-10-12-23(13-11-21)20-33-17-4-5-18-33/h1-3,6-16,26H,4-5,17-20H2,(H2,30,35)(H,32,36)
InChIKeyAUGSJKWNPUYPHM-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.24
Rot. Bonds10

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide (PubChem CID 66996094) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
PubChem CID66996094
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1C=Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C29H30N4O3/c30-28(35)27(34)26(19-22-7-2-1-3-8-22)32-29(36)24-9-6-16-31-25(24)15-14-21-10-12-23(13-11-21)20-33-17-4-5-18-33/h1-3,6-16,26H,4-5,17-20H2,(H2,30,35)(H,32,36)
InChIKeyAUGSJKWNPUYPHM-UHFFFAOYSA-N
XLogP3.24
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.24
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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide (CID 66996094) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1C=Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The InChIKey is AUGSJKWNPUYPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c30-28(35)27(34)26(19-22-7-2-1-3-8-22)32-29(36)24-9-6-16-31-25(24)15-14-21-10-12-23(13-11-21)20-33-17-4-5-18-33/h1-3,6-16,26H,4-5,17-20H2,(H2,30,35)(H,32,36).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66996094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).