CID 137374744

C24H36N2O6 — CID 137374744

IUPAC—
SMILESO=C(O)NC1CCN(C(=O)C[C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H36N2O6/c27-21(26-6-3-20(4-7-26)25-22(28)29)13-15-2-1-5-23(14-15)30-24(32-31-23)18-9-16-8-17(11-18)12-19(24)10-16/h15-20,25H,1-14H2,(H,28,29)/t15-,16?,17?,18?,19?,23+,24?/m0/s1
InChIKeyHVRYGNAGEROKHH-ZPAAEHINSA-N
MW448.56 g/mol
LogP3.65
Rot. Bonds3

About CID 137374744

CID 137374744 (PubChem CID 137374744) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol.

Molecular Properties

Compound NameCID 137374744
PubChem CID137374744
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name—
SMILESO=C(O)NC1CCN(C(=O)C[C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H36N2O6/c27-21(26-6-3-20(4-7-26)25-22(28)29)13-15-2-1-5-23(14-15)30-24(32-31-23)18-9-16-8-17(11-18)12-19(24)10-16/h15-20,25H,1-14H2,(H,28,29)/t15-,16?,17?,18?,19?,23+,24?/m0/s1
InChIKeyHVRYGNAGEROKHH-ZPAAEHINSA-N
XLogP3.65
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
CID 20801802
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
CID 11757883
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
CID 20801806
CID 20801806
CID 157489798
CID 157489798
CID 137390075
CID 137390075
CID 20801753
CID 20801753
CID 167623903
CID 167623903
CID 46236276
CID 46236276
CID 20801831
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CID 167276426
CID 167276426
CID 147085199
CID 147085199

Frequently Asked Questions

What is the IUPAC name of CID 137374744?
The IUPAC name of CID 137374744 (CID 137374744) is not available.
What is the SMILES notation for CID 137374744?
The canonical SMILES for CID 137374744 is O=C(O)NC1CCN(C(=O)C[C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of CID 137374744?
The InChIKey is HVRYGNAGEROKHH-ZPAAEHINSA-N. The full InChI is InChI=1S/C24H36N2O6/c27-21(26-6-3-20(4-7-26)25-22(28)29)13-15-2-1-5-23(14-15)30-24(32-31-23)18-9-16-8-17(11-18)12-19(24)10-16/h15-20,25H,1-14H2,(H,28,29)/t15-,16?,17?,18?,19?,23+,24?/m0/s1.
What are the key properties of CID 137374744?
CID 137374744 has a molecular weight of 448.56 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137374744 is sourced from PubChem (CID 137374744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).