1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate

C22H31NO5 — CID 90815712

IUPAC1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C22H31NO5/c1-3-4-12-27-14(2)28-17(24)8-6-5-7-11-23-20(25)18-15-9-10-22(15)13-16(22)19(18)21(23)26/h9-10,14-16,25-26H,3-8,11-13H2,1-2H3
InChIKeySILCYJVEUKVTIO-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.31
Rot. Bonds11

About 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate

1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate (PubChem CID 90815712) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate.

Molecular Properties

Compound Name1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
PubChem CID90815712
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C22H31NO5/c1-3-4-12-27-14(2)28-17(24)8-6-5-7-11-23-20(25)18-15-9-10-22(15)13-16(22)19(18)21(23)26/h9-10,14-16,25-26H,3-8,11-13H2,1-2H3
InChIKeySILCYJVEUKVTIO-UHFFFAOYSA-N
XLogP4.31
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate 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

6-(3,5-Dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 90818215
1-Butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
CID 90834173
6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid
CID 91027587
1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
CID 91447607
1-Pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 91495870
1-[4-[1-[6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)-1-hydroxyhexoxy]ethoxy]butoxy]ethyl 6-(8,10-dihydroxy-5,6-dimethyl-9-azatricyclo[5.3.0.02,5]deca-1(10),3,7-trien-9-yl)hexanoate
CID 91567403
1-[4-[1-[6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
CID 123525743
1-Butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 123834819

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The IUPAC name of 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate (CID 90815712) is 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate.
What is the SMILES notation for 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The canonical SMILES for 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate is CCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23.
What is the InChIKey of 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The InChIKey is SILCYJVEUKVTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-3-4-12-27-14(2)28-17(24)8-6-5-7-11-23-20(25)18-15-9-10-22(15)13-16(22)19(18)21(23)26/h9-10,14-16,25-26H,3-8,11-13H2,1-2H3.
What are the key properties of 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate has a molecular weight of 389.49 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate is sourced from PubChem (CID 90815712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).