1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione

C23H30N6O3 — CID 125001747

IUPAC1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1
InChIInChI=1S/C23H30N6O3/c1-16-24-11-14-27(16)19-8-4-6-17(26-19)18-7-5-13-28(18)20(30)9-10-21(31)29-15-12-25-22(32)23(29,2)3/h4,6,8,11,14,18H,5,7,9-10,12-13,15H2,1-3H3,(H,25,32)/t18-/m1/s1
InChIKeySFOGWYSBSCIJOC-GOSISDBHSA-N
MW438.53 g/mol
LogP1.76
Rot. Bonds5

About 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione

1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 125001747) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
PubChem CID125001747
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1
InChIInChI=1S/C23H30N6O3/c1-16-24-11-14-27(16)19-8-4-6-17(26-19)18-7-5-13-28(18)20(30)9-10-21(31)29-15-12-25-22(32)23(29,2)3/h4,6,8,11,14,18H,5,7,9-10,12-13,15H2,1-3H3,(H,25,32)/t18-/m1/s1
InChIKeySFOGWYSBSCIJOC-GOSISDBHSA-N
XLogP1.76
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione (CID 125001747) is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione is Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1.
What is the InChIKey of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is SFOGWYSBSCIJOC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16-24-11-14-27(16)19-8-4-6-17(26-19)18-7-5-13-28(18)20(30)9-10-21(31)29-15-12-25-22(32)23(29,2)3/h4,6,8,11,14,18H,5,7,9-10,12-13,15H2,1-3H3,(H,25,32)/t18-/m1/s1.
What are the key properties of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 438.53 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 125001747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).