benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C28H25N3O3 — CID 69025072

IUPACbenzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2cnc3ccccc3c2)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H25N3O3/c32-27(26-14-7-15-31(26)28(33)34-19-20-8-2-1-3-9-20)30-24-12-6-11-21(17-24)23-16-22-10-4-5-13-25(22)29-18-23/h1-6,8-13,16-18,26H,7,14-15,19H2,(H,30,32)
InChIKeyPSRPZHZTAXLLDX-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.64
Rot. Bonds5

About benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69025072) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69025072
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Namebenzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2cnc3ccccc3c2)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H25N3O3/c32-27(26-14-7-15-31(26)28(33)34-19-20-8-2-1-3-9-20)30-24-12-6-11-21(17-24)23-16-22-10-4-5-13-25(22)29-18-23/h1-6,8-13,16-18,26H,7,14-15,19H2,(H,30,32)
InChIKeyPSRPZHZTAXLLDX-UHFFFAOYSA-N
XLogP5.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69025750
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CID 23582416
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76694205
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582841
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 69025072) is benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccc(-c2cnc3ccccc3c2)c1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PSRPZHZTAXLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c32-27(26-14-7-15-31(26)28(33)34-19-20-8-2-1-3-9-20)30-24-12-6-11-21(17-24)23-16-22-10-4-5-13-25(22)29-18-23/h1-6,8-13,16-18,26H,7,14-15,19H2,(H,30,32).
What are the key properties of benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69025072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).