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

C28H36ClN5O — CID 142048909

IUPAC4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H35N5O.ClH/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;1H/t22?,23?,24?,25-,28?;/m0./s1
InChIKeyRNKZGPNYLATANQ-XDCVVYDCSA-N
MW494.08 g/mol
LogP4.52
Rot. Bonds7

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

4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048909) has the molecular formula C28H36ClN5O and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID142048909
Molecular FormulaC28H36ClN5O
Molecular Weight494.08 g/mol
Exact Mass493.26
IUPAC Name4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H35N5O.ClH/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;1H/t22?,23?,24?,25-,28?;/m0./s1
InChIKeyRNKZGPNYLATANQ-XDCVVYDCSA-N
XLogP4.52
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048909) is 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is RNKZGPNYLATANQ-XDCVVYDCSA-N. The full InChI is InChI=1S/C28H35N5O.ClH/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;1H/t22?,23?,24?,25-,28?;/m0./s1.
What are the key properties of 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-[2-(1-adamantyl)acetyl]pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).