2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile

C30H33N3O3 — CID 143028583

IUPAC2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCC1CCCN1C(=O)c1cc(COCC(N)(CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C30H33N3O3/c1-22-8-7-13-33(22)29(35)27-15-24(14-26(16-27)28-12-6-5-11-25(28)18-31)19-36-21-30(32,20-34)17-23-9-3-2-4-10-23/h2-6,9-12,14-16,22,34H,7-8,13,17,19-21,32H2,1H3
InChIKeyXQDMAXSKBCGNAL-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.30
Rot. Bonds9

About 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile

2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile (PubChem CID 143028583) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile
PubChem CID143028583
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCC1CCCN1C(=O)c1cc(COCC(N)(CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C30H33N3O3/c1-22-8-7-13-33(22)29(35)27-15-24(14-26(16-27)28-12-6-5-11-25(28)18-31)19-36-21-30(32,20-34)17-23-9-3-2-4-10-23/h2-6,9-12,14-16,22,34H,7-8,13,17,19-21,32H2,1H3
InChIKeyXQDMAXSKBCGNAL-UHFFFAOYSA-N
XLogP4.30
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 11307168
[3-[(2-amino-2-benzylbutoxy)methyl]-5-(2-isocyanophenyl)phenyl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 59448707
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 11591712
2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 73024570
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990104
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 11656644
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990098
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]-6-morpholin-4-ylbenzonitrile
CID 70824233
2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 70334031
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile (CID 143028583) is 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile is CC1CCCN1C(=O)c1cc(COCC(N)(CO)Cc2ccccc2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is XQDMAXSKBCGNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-22-8-7-13-33(22)29(35)27-15-24(14-26(16-27)28-12-6-5-11-25(28)18-31)19-36-21-30(32,20-34)17-23-9-3-2-4-10-23/h2-6,9-12,14-16,22,34H,7-8,13,17,19-21,32H2,1H3.
What are the key properties of 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile?
2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 483.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-5-(2-methylpyrrolidine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 143028583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).