4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C28H35N5O — CID 91001970

IUPAC4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H35N5O/c29-14-20-1-3-21(4-2-20)17-33-19-30-15-26(33)16-31-25-5-6-32(18-25)27(34)13-28-10-22-7-23(11-28)9-24(8-22)12-28/h1-4,15,19,22-25,31H,5-13,16-18H2/t22?,23?,24?,25-,28?/m1/s1
InChIKeyDZSLBCLQADPAJU-JJXGVTDJSA-N
MW457.62 g/mol
LogP4.10
Rot. Bonds7

About 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 91001970) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID91001970
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H35N5O/c29-14-20-1-3-21(4-2-20)17-33-19-30-15-26(33)16-31-25-5-6-32(18-25)27(34)13-28-10-22-7-23(11-28)9-24(8-22)12-28/h1-4,15,19,22-25,31H,5-13,16-18H2/t22?,23?,24?,25-,28?/m1/s1
InChIKeyDZSLBCLQADPAJU-JJXGVTDJSA-N
XLogP4.10
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 91001970) is 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DZSLBCLQADPAJU-JJXGVTDJSA-N. The full InChI is InChI=1S/C28H35N5O/c29-14-20-1-3-21(4-2-20)17-33-19-30-15-26(33)16-31-25-5-6-32(18-25)27(34)13-28-10-22-7-23(11-28)9-24(8-22)12-28/h1-4,15,19,22-25,31H,5-13,16-18H2/t22?,23?,24?,25-,28?/m1/s1.
What are the key properties of 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 457.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 91001970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).