[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

C26H38N4O3 — CID 60556534

IUPAC[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H38N4O3/c1-17-22(18(2)33-27-17)16-28-6-8-29(9-7-28)24(31)23-4-3-5-30(23)25(32)26-13-19-10-20(14-26)12-21(11-19)15-26/h19-21,23H,3-16H2,1-2H3
InChIKeyYFLKVLGRLIBEBK-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.14
Rot. Bonds4

About [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 60556534) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID60556534
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H38N4O3/c1-17-22(18(2)33-27-17)16-28-6-8-29(9-7-28)24(31)23-4-3-5-30(23)25(32)26-13-19-10-20(14-26)12-21(11-19)15-26/h19-21,23H,3-16H2,1-2H3
InChIKeyYFLKVLGRLIBEBK-UHFFFAOYSA-N
XLogP3.14
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (CID 60556534) is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1noc(C)c1CN1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is YFLKVLGRLIBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17-22(18(2)33-27-17)16-28-6-8-29(9-7-28)24(31)23-4-3-5-30(23)25(32)26-13-19-10-20(14-26)12-21(11-19)15-26/h19-21,23H,3-16H2,1-2H3.
What are the key properties of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 454.62 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60556534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).