2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate

C16H26N4O3 — CID 70714926

IUPAC2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCn1ncc(N2CCC(CNC(=O)OCC(C)(C)C)C2)cc1=O
InChIInChI=1S/C16H26N4O3/c1-16(2,3)11-23-15(22)17-8-12-5-6-20(10-12)13-7-14(21)19(4)18-9-13/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,22)
InChIKeyOOWSFESZRAFUAB-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.38
Rot. Bonds4

About 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate

2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 70714926) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID70714926
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCn1ncc(N2CCC(CNC(=O)OCC(C)(C)C)C2)cc1=O
InChIInChI=1S/C16H26N4O3/c1-16(2,3)11-23-15(22)17-8-12-5-6-20(10-12)13-7-14(21)19(4)18-9-13/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,22)
InChIKeyOOWSFESZRAFUAB-UHFFFAOYSA-N
XLogP1.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate (CID 70714926) is 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate is Cn1ncc(N2CCC(CNC(=O)OCC(C)(C)C)C2)cc1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is OOWSFESZRAFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)11-23-15(22)17-8-12-5-6-20(10-12)13-7-14(21)19(4)18-9-13/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,22).
What are the key properties of 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 70714926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).