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

C22H28N4O — CID 71683127

IUPAC2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O/c1-15-14-25(20-19(13-23)3-2-4-24-20)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
InChIKeyNRZGQAOABPQMJB-NOCBQHASSA-N
MW364.49 g/mol
LogP3.21
Rot. Bonds2

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

2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71683127) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID71683127
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O/c1-15-14-25(20-19(13-23)3-2-4-24-20)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
InChIKeyNRZGQAOABPQMJB-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 71683127) is 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@@H]1CN(c2ncccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NRZGQAOABPQMJB-NOCBQHASSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-14-25(20-19(13-23)3-2-4-24-20)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 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-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 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71683127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).