1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C20H29N5O3 — CID 175838809

IUPAC1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILES[2H]N1CCN(CC2CCN(c3ccc(OC)c(N4CCC(=O)NC4=O)c3)C2)CC1
InChIInChI=1S/C20H29N5O3/c1-28-18-3-2-16(12-17(18)25-9-5-19(26)22-20(25)27)24-8-4-15(14-24)13-23-10-6-21-7-11-23/h2-3,12,15,21H,4-11,13-14H2,1H3,(H,22,26,27)/i/hD
InChIKeyUJVKWIDFAWFMQB-DYCDLGHISA-N
MW388.49 g/mol
LogP0.87
Rot. Bonds5

About 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 175838809) has the molecular formula C20H29N5O3 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
PubChem CID175838809
Molecular FormulaC20H29N5O3
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILES[2H]N1CCN(CC2CCN(c3ccc(OC)c(N4CCC(=O)NC4=O)c3)C2)CC1
InChIInChI=1S/C20H29N5O3/c1-28-18-3-2-16(12-17(18)25-9-5-19(26)22-20(25)27)24-8-4-15(14-24)13-23-10-6-21-7-11-23/h2-3,12,15,21H,4-11,13-14H2,1H3,(H,22,26,27)/i/hD
InChIKeyUJVKWIDFAWFMQB-DYCDLGHISA-N
XLogP0.87
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 175838809) is 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is [2H]N1CCN(CC2CCN(c3ccc(OC)c(N4CCC(=O)NC4=O)c3)C2)CC1.
What is the InChIKey of 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is UJVKWIDFAWFMQB-DYCDLGHISA-N. The full InChI is InChI=1S/C20H29N5O3/c1-28-18-3-2-16(12-17(18)25-9-5-19(26)22-20(25)27)24-8-4-15(14-24)13-23-10-6-21-7-11-23/h2-3,12,15,21H,4-11,13-14H2,1H3,(H,22,26,27)/i/hD.
What are the key properties of 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 388.49 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(4-deuteriopiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 175838809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).