benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate

C28H30N4O4 — CID 22122257

IUPACbenzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
SMILESNCCCN1CCN(C(CC(=O)OC(c2ccccc2)c2ccccc2)c2cccnc2)C(=O)C1=O
InChIInChI=1S/C28H30N4O4/c29-14-8-16-31-17-18-32(28(35)27(31)34)24(23-13-7-15-30-20-23)19-25(33)36-26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-13,15,20,24,26H,8,14,16-19,29H2
InChIKeyRRZRVHVVWPSBSU-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.87
Rot. Bonds10

About benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate

benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate (PubChem CID 22122257) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namebenzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
PubChem CID22122257
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namebenzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate
SMILESNCCCN1CCN(C(CC(=O)OC(c2ccccc2)c2ccccc2)c2cccnc2)C(=O)C1=O
InChIInChI=1S/C28H30N4O4/c29-14-8-16-31-17-18-32(28(35)27(31)34)24(23-13-7-15-30-20-23)19-25(33)36-26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-13,15,20,24,26H,8,14,16-19,29H2
InChIKeyRRZRVHVVWPSBSU-UHFFFAOYSA-N
XLogP2.87
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The IUPAC name of benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate (CID 22122257) is benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate is NCCCN1CCN(C(CC(=O)OC(c2ccccc2)c2ccccc2)c2cccnc2)C(=O)C1=O.
What is the InChIKey of benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
The InChIKey is RRZRVHVVWPSBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c29-14-8-16-31-17-18-32(28(35)27(31)34)24(23-13-7-15-30-20-23)19-25(33)36-26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-13,15,20,24,26H,8,14,16-19,29H2.
What are the key properties of benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate?
benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 22122257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).