1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C19H26N4O4 — CID 7544280

IUPAC1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)NCCCN3CCCC3=O)CC2=O)c1
InChIInChI=1S/C19H26N4O4/c1-27-16-6-2-5-15(12-16)23-13-14(11-18(23)25)21-19(26)20-8-4-10-22-9-3-7-17(22)24/h2,5-6,12,14H,3-4,7-11,13H2,1H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyXMXSXQNKCXRCSP-AWEZNQCLSA-N
MW374.44 g/mol
LogP1.11
Rot. Bonds7

About 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 7544280) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID7544280
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)NCCCN3CCCC3=O)CC2=O)c1
InChIInChI=1S/C19H26N4O4/c1-27-16-6-2-5-15(12-16)23-13-14(11-18(23)25)21-19(26)20-8-4-10-22-9-3-7-17(22)24/h2,5-6,12,14H,3-4,7-11,13H2,1H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyXMXSXQNKCXRCSP-AWEZNQCLSA-N
XLogP1.11
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7513825
1-(3,3-diphenylpropyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969759
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7552232
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544271
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131892377
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea
CID 40506729
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215150
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylpiperazin-1-yl)urea
CID 43969825
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564211
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7215126

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 7544280) is 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is COc1cccc(N2C[C@@H](NC(=O)NCCCN3CCCC3=O)CC2=O)c1.
What is the InChIKey of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is XMXSXQNKCXRCSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-27-16-6-2-5-15(12-16)23-13-14(11-18(23)25)21-19(26)20-8-4-10-22-9-3-7-17(22)24/h2,5-6,12,14H,3-4,7-11,13H2,1H3,(H2,20,21,26)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 374.44 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 7544280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).