3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile

C22H28N4O — CID 71680760

IUPAC3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1
InChIKeyNRWYEXCPHKZKIR-NOCBQHASSA-N
MW364.49 g/mol
LogP3.21
Rot. Bonds2

About 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile

3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 71680760) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
PubChem CID71680760
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1
InChIKeyNRWYEXCPHKZKIR-NOCBQHASSA-N
XLogP3.21
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71683127
N-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidine-3-carboxamide
CID 155974197
2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
CID 71683123
3-[4-(2-hydroxyacetyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167864495
1-(2-cyano-3-pyridinyl)-N-cyclopropylazetidine-3-carboxamide
CID 171326516
3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
CID 172901321
1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3983990
3-[3-(morpholine-4-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 155974260
1-(2-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318434
1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
3-[4-(2-hydroxy-5-methylbenzoyl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 122149668

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile (CID 71680760) is 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile is C[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is NRWYEXCPHKZKIR-NOCBQHASSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1.
What are the key properties of 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 364.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 71680760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).