2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile

C26H33N3O — CID 162526129

IUPAC2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC#N)C3)CC[C@@H]1N
InChIInChI=1S/C26H33N3O/c1-24(2)17-29(11-9-22(24)28)23(30)26-14-18-12-25(16-26,20-6-4-3-5-7-20)13-19(15-26)21(18)8-10-27/h3-8,18-19,22H,9,11-17,28H2,1-2H3/b21-8-/t18?,19?,22-,25?,26?/m0/s1
InChIKeyLZJXDZMRNFQURV-GTECWRARSA-N
MW403.57 g/mol
LogP4.17
Rot. Bonds2

About 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile

2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile (PubChem CID 162526129) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile.

Molecular Properties

Compound Name2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
PubChem CID162526129
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC#N)C3)CC[C@@H]1N
InChIInChI=1S/C26H33N3O/c1-24(2)17-29(11-9-22(24)28)23(30)26-14-18-12-25(16-26,20-6-4-3-5-7-20)13-19(15-26)21(18)8-10-27/h3-8,18-19,22H,9,11-17,28H2,1-2H3/b21-8-/t18?,19?,22-,25?,26?/m0/s1
InChIKeyLZJXDZMRNFQURV-GTECWRARSA-N
XLogP4.17
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile?
The IUPAC name of 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile (CID 162526129) is 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile.
What is the SMILES notation for 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile?
The canonical SMILES for 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile is CC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC#N)C3)CC[C@@H]1N.
What is the InChIKey of 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile?
The InChIKey is LZJXDZMRNFQURV-GTECWRARSA-N. The full InChI is InChI=1S/C26H33N3O/c1-24(2)17-29(11-9-22(24)28)23(30)26-14-18-12-25(16-26,20-6-4-3-5-7-20)13-19(15-26)21(18)8-10-27/h3-8,18-19,22H,9,11-17,28H2,1-2H3/b21-8-/t18?,19?,22-,25?,26?/m0/s1.
What are the key properties of 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile?
2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile has a molecular weight of 403.57 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile is sourced from PubChem (CID 162526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).