CID 137390088

C27H38N2O5 — CID 137390088

IUPAC—
SMILESc1cc(OCCN2CCOCC2)ncc1C1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H38N2O5/c1-2-21(22-3-4-25(28-18-22)31-11-8-29-6-9-30-10-7-29)17-26(5-1)32-27(34-33-26)23-13-19-12-20(15-23)16-24(27)14-19/h3-4,18-21,23-24H,1-2,5-17H2/t19?,20?,21?,23?,24?,26-,27?/m1/s1
InChIKeyLTQAFSFFYYJDNL-DMKZBPNFSA-N
MW470.61 g/mol
LogP4.28
Rot. Bonds5

About CID 137390088

CID 137390088 (PubChem CID 137390088) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol.

Molecular Properties

Compound NameCID 137390088
PubChem CID137390088
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name—
SMILESc1cc(OCCN2CCOCC2)ncc1C1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H38N2O5/c1-2-21(22-3-4-25(28-18-22)31-11-8-29-6-9-30-10-7-29)17-26(5-1)32-27(34-33-26)23-13-19-12-20(15-23)16-24(27)14-19/h3-4,18-21,23-24H,1-2,5-17H2/t19?,20?,21?,23?,24?,26-,27?/m1/s1
InChIKeyLTQAFSFFYYJDNL-DMKZBPNFSA-N
XLogP4.28
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 137390088 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158016641
CID 158016641
CID 159188495
CID 159188495
CID 146523895
CID 146523895
CID 24987030
CID 24987030
CID 153489772
CID 153489772
CID 71719257
CID 71719257
CID 59729324
CID 59729324
CID 24987027
CID 24987027
CID 137390075
CID 137390075
4-[2-[[5-(4-methylphenyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 126471082
CID 24991795
CID 24991795
1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine
CID 89274457

Frequently Asked Questions

What is the IUPAC name of CID 137390088?
The IUPAC name of CID 137390088 (CID 137390088) is not available.
What is the SMILES notation for CID 137390088?
The canonical SMILES for CID 137390088 is c1cc(OCCN2CCOCC2)ncc1C1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 137390088?
The InChIKey is LTQAFSFFYYJDNL-DMKZBPNFSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-2-21(22-3-4-25(28-18-22)31-11-8-29-6-9-30-10-7-29)17-26(5-1)32-27(34-33-26)23-13-19-12-20(15-23)16-24(27)14-19/h3-4,18-21,23-24H,1-2,5-17H2/t19?,20?,21?,23?,24?,26-,27?/m1/s1.
What are the key properties of CID 137390088?
CID 137390088 has a molecular weight of 470.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137390088 is sourced from PubChem (CID 137390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).