3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione

C20H31N3O4 — CID 123138296

IUPAC3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
SMILESCCCc1c(CC2(N)CCCCCC2)c(O)n(C2CCC(=O)NC2=O)c1O
InChIInChI=1S/C20H31N3O4/c1-2-7-13-14(12-20(21)10-5-3-4-6-11-20)19(27)23(18(13)26)15-8-9-16(24)22-17(15)25/h15,26-27H,2-12,21H2,1H3,(H,22,24,25)
InChIKeyRTUURJUUAVRLMU-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.42
Rot. Bonds5

About 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione

3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione (PubChem CID 123138296) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
PubChem CID123138296
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
SMILESCCCc1c(CC2(N)CCCCCC2)c(O)n(C2CCC(=O)NC2=O)c1O
InChIInChI=1S/C20H31N3O4/c1-2-7-13-14(12-20(21)10-5-3-4-6-11-20)19(27)23(18(13)26)15-8-9-16(24)22-17(15)25/h15,26-27H,2-12,21H2,1H3,(H,22,24,25)
InChIKeyRTUURJUUAVRLMU-UHFFFAOYSA-N
XLogP2.42
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-Dihydroxy-3-azabicyclo[3.2.0]hepta-1,4-dien-3-yl)piperidine-2,6-dione
CID 90875092
3-[3-[(1-Aminocyclopentyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
CID 123452489
3-[3-[(1-Aminocyclohexyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
CID 123584046
3-(4-Amino-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)piperidine-2,6-dione
CID 123645575
3-[3-(3-Ethyl-3-methylpentyl)-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
CID 123978092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione (CID 123138296) is 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione is CCCc1c(CC2(N)CCCCCC2)c(O)n(C2CCC(=O)NC2=O)c1O.
What is the InChIKey of 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is RTUURJUUAVRLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-2-7-13-14(12-20(21)10-5-3-4-6-11-20)19(27)23(18(13)26)15-8-9-16(24)22-17(15)25/h15,26-27H,2-12,21H2,1H3,(H,22,24,25).
What are the key properties of 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione?
3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 377.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-aminocycloheptyl)methyl]-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 123138296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).