1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea

C17H28N6O2 — CID 126429358

IUPAC1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea
SMILESCN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)NCCCn1ccnn1
InChIInChI=1S/C17H28N6O2/c1-21(17(25)18-7-4-9-22-10-8-19-20-22)12-14-11-16(24)23(13-14)15-5-2-3-6-15/h8,10,14-15H,2-7,9,11-13H2,1H3,(H,18,25)/t14-/m0/s1
InChIKeyJINJTPCVPTYECJ-AWEZNQCLSA-N
MW348.45 g/mol
LogP1.10
Rot. Bonds7

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

1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea (PubChem CID 126429358) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea
PubChem CID126429358
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea
SMILESCN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)NCCCn1ccnn1
InChIInChI=1S/C17H28N6O2/c1-21(17(25)18-7-4-9-22-10-8-19-20-22)12-14-11-16(24)23(13-14)15-5-2-3-6-15/h8,10,14-15H,2-7,9,11-13H2,1H3,(H,18,25)/t14-/m0/s1
InChIKeyJINJTPCVPTYECJ-AWEZNQCLSA-N
XLogP1.10
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-cyclopropyl-5-oxo-N-[3-(triazol-1-yl)propyl]pyrrolidine-3-carboxamide
CID 97126904
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-(1-methylpyrazol-4-yl)urea
CID 125167246
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-[(2,4-dichlorophenyl)methyl]-1-methylurea
CID 131949003
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
CID 72925137
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 126448423
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide
CID 50960371
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 77097540
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-(2-methyl-1-benzofuran-5-yl)urea
CID 125170612
2-butoxy-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylacetamide
CID 131947635
(4S)-1-cyclopentyl-4-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-2-one
CID 95122565
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-(difluoromethoxy)-N-methylbenzamide
CID 131910552
4-[[(6-aminopyrazin-2-yl)-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
CID 146039012

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea?
The IUPAC name of 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea (CID 126429358) is 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea is CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)NCCCn1ccnn1.
What is the InChIKey of 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea?
The InChIKey is JINJTPCVPTYECJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-21(17(25)18-7-4-9-22-10-8-19-20-22)12-14-11-16(24)23(13-14)15-5-2-3-6-15/h8,10,14-15H,2-7,9,11-13H2,1H3,(H,18,25)/t14-/m0/s1.
What are the key properties of 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea?
1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea has a molecular weight of 348.45 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(triazol-1-yl)propyl]urea is sourced from PubChem (CID 126429358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).