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

C23H29N3O — CID 71682963

IUPAC2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O/c1-16-15-25(21-5-3-2-4-20(21)14-24)6-7-26(16)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyDJGLMCQEPLECRV-DNBYOKIBSA-N
MW363.51 g/mol
LogP3.81
Rot. Bonds2

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

2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 71682963) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile
PubChem CID71682963
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O/c1-16-15-25(21-5-3-2-4-20(21)14-24)6-7-26(16)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyDJGLMCQEPLECRV-DNBYOKIBSA-N
XLogP3.81
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile (CID 71682963) is 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile is C[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is DJGLMCQEPLECRV-DNBYOKIBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-16-15-25(21-5-3-2-4-20(21)14-24)6-7-26(16)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile?
2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 363.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 71682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).