CID 46929379

C28H45N3O5 — CID 46929379

IUPAC—
SMILESCN1CCC(N2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C28H45N3O5/c1-29-8-4-25(5-9-29)30-10-12-31(13-11-30)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3
InChIKeyJUKNBUODTQJUNZ-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.56
Rot. Bonds3

About CID 46929379

CID 46929379 (PubChem CID 46929379) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol.

Molecular Properties

Compound NameCID 46929379
PubChem CID46929379
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name—
SMILESCN1CCC(N2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1
InChIInChI=1S/C28H45N3O5/c1-29-8-4-25(5-9-29)30-10-12-31(13-11-30)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3
InChIKeyJUKNBUODTQJUNZ-UHFFFAOYSA-N
XLogP3.56
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
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
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 102852264
CID 11757882
CID 11757882
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
CID 137374744
CID 137374744
2-(4-methylpiperidin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 171586521
2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 68646735
(1-methylazetidin-3-yl)-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 169029279
1-(4-acetyl-4-methylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 168882694
3-(4-ethylpiperazin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 167027277
1-[4-(oxan-4-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 131933898

Frequently Asked Questions

What is the IUPAC name of CID 46929379?
The IUPAC name of CID 46929379 (CID 46929379) is not available.
What is the SMILES notation for CID 46929379?
The canonical SMILES for CID 46929379 is CN1CCC(N2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1.
What is the InChIKey of CID 46929379?
The InChIKey is JUKNBUODTQJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-29-8-4-25(5-9-29)30-10-12-31(13-11-30)26(32)19-20-2-6-27(7-3-20)33-35-28(36-34-27)23-15-21-14-22(17-23)18-24(28)16-21/h20-25H,2-19H2,1H3.
What are the key properties of CID 46929379?
CID 46929379 has a molecular weight of 503.68 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46929379 is sourced from PubChem (CID 46929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).