1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C24H29N3O2 — CID 96541027

IUPAC1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H29N3O2/c28-23-15-19(17-27(23)14-13-18-7-2-1-3-8-18)16-25-24(29)26-22-12-6-10-20-9-4-5-11-21(20)22/h1-3,6-8,10,12,19H,4-5,9,11,13-17H2,(H2,25,26,29)/t19-/m0/s1
InChIKeyCIPDGUBEVSNWQC-IBGZPJMESA-N
MW391.51 g/mol
LogP3.78
Rot. Bonds6

About 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 96541027) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID96541027
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H29N3O2/c28-23-15-19(17-27(23)14-13-18-7-2-1-3-8-18)16-25-24(29)26-22-12-6-10-20-9-4-5-11-21(20)22/h1-3,6-8,10,12,19H,4-5,9,11,13-17H2,(H2,25,26,29)/t19-/m0/s1
InChIKeyCIPDGUBEVSNWQC-IBGZPJMESA-N
XLogP3.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 110413373
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-[(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 43834022
5-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-carboxylic acid
CID 167826538
1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(6-phenylpyridazin-3-yl)urea
CID 166234843
1-benzyl-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545680
2-(cyclohexen-1-yl)-N-[[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 97082046
2-(4-chlorophenyl)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640183
(2S)-2-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 107837911
N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4-phenoxybutanamide
CID 110640189
2-(4-chlorophenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640187
2-(4-methylphenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640198
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(4-chlorophenyl)urea
CID 3025488

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 96541027) is 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is CIPDGUBEVSNWQC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23-15-19(17-27(23)14-13-18-7-2-1-3-8-18)16-25-24(29)26-22-12-6-10-20-9-4-5-11-21(20)22/h1-3,6-8,10,12,19H,4-5,9,11,13-17H2,(H2,25,26,29)/t19-/m0/s1.
What are the key properties of 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 391.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 96541027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).