1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea

C21H33N4O4+ — CID 7244481

IUPAC1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCCCC3)CC2=O)cc1OC
InChIInChI=1S/C21H32N4O4/c1-28-18-8-7-17(14-19(18)29-2)25-15-16(13-20(25)26)23-21(27)22-9-6-12-24-10-4-3-5-11-24/h7-8,14,16H,3-6,9-13,15H2,1-2H3,(H2,22,23,27)/p+1/t16-/m1/s1
InChIKeyIFMQGQWKJWOTQZ-MRXNPFEDSA-O
MW405.52 g/mol
LogP0.57
Rot. Bonds8

About 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea

1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea (PubChem CID 7244481) has the molecular formula C21H33N4O4+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
PubChem CID7244481
Molecular FormulaC21H33N4O4+
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCCCC3)CC2=O)cc1OC
InChIInChI=1S/C21H32N4O4/c1-28-18-8-7-17(14-19(18)29-2)25-15-16(13-20(25)26)23-21(27)22-9-6-12-24-10-4-3-5-11-24/h7-8,14,16H,3-6,9-13,15H2,1-2H3,(H2,22,23,27)/p+1/t16-/m1/s1
InChIKeyIFMQGQWKJWOTQZ-MRXNPFEDSA-O
XLogP0.57
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548436
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548431
1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7513555
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552586
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 7552579
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The IUPAC name of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea (CID 7244481) is 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea.
What is the SMILES notation for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The canonical SMILES for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea is COc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCCCC3)CC2=O)cc1OC.
What is the InChIKey of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The InChIKey is IFMQGQWKJWOTQZ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H32N4O4/c1-28-18-8-7-17(14-19(18)29-2)25-15-16(13-20(25)26)23-21(27)22-9-6-12-24-10-4-3-5-11-24/h7-8,14,16H,3-6,9-13,15H2,1-2H3,(H2,22,23,27)/p+1/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea has a molecular weight of 405.52 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea is sourced from PubChem (CID 7244481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).