1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea

C17H28N6O2 — CID 46998941

IUPAC1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea
SMILESCCCn1cnc(NC(=O)N(C)CC2CC(=O)N(C3CCCC3)C2)n1
InChIInChI=1S/C17H28N6O2/c1-3-8-22-12-18-16(20-22)19-17(25)21(2)10-13-9-15(24)23(11-13)14-6-4-5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20,25)
InChIKeyVDPRRQIUTKBGLE-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.94
Rot. Bonds6

About 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea

1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea (PubChem CID 46998941) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea
PubChem CID46998941
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea
SMILESCCCn1cnc(NC(=O)N(C)CC2CC(=O)N(C3CCCC3)C2)n1
InChIInChI=1S/C17H28N6O2/c1-3-8-22-12-18-16(20-22)19-17(25)21(2)10-13-9-15(24)23(11-13)14-6-4-5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20,25)
InChIKeyVDPRRQIUTKBGLE-UHFFFAOYSA-N
XLogP1.94
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea (CID 46998941) is 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea is CCCn1cnc(NC(=O)N(C)CC2CC(=O)N(C3CCCC3)C2)n1.
What is the InChIKey of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea?
The InChIKey is VDPRRQIUTKBGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-3-8-22-12-18-16(20-22)19-17(25)21(2)10-13-9-15(24)23(11-13)14-6-4-5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20,25).
What are the key properties of 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea?
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea has a molecular weight of 348.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46998941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).