1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate

C23H35NO5 — CID 90834173

IUPAC1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)C2C2CC21
InChIInChI=1S/C23H35NO5/c1-4-5-11-28-14(3)29-17(25)9-7-6-8-10-24-22(26)20-18-13(2)19(16-12-15(16)18)21(20)23(24)27/h13-16,18-19,26-27H,4-12H2,1-3H3
InChIKeyDRDCQAXXPGGSBR-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.63
Rot. Bonds11

About 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate

1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate (PubChem CID 90834173) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate.

Molecular Properties

Compound Name1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
PubChem CID90834173
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)C2C2CC21
InChIInChI=1S/C23H35NO5/c1-4-5-11-28-14(3)29-17(25)9-7-6-8-10-24-22(26)20-18-13(2)19(16-12-15(16)18)21(20)23(24)27/h13-16,18-19,26-27H,4-12H2,1-3H3
InChIKeyDRDCQAXXPGGSBR-UHFFFAOYSA-N
XLogP4.63
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.63
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'}

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Related Compounds

5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
5-[3-[4-Ethyl-2,5-dihydroxy-1-(3-hydroxypropyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53921504
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
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
2-[3,5-Dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
CID 91219076
8,9-Dimethyl-4-(oxan-2-yloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91350851
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
2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
CID 123139703
(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123321403
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

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate?
The IUPAC name of 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) is 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate.
What is the SMILES notation for 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate?
The canonical SMILES for 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate is CCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)C2C2CC21.
What is the InChIKey of 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate?
The InChIKey is DRDCQAXXPGGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-4-5-11-28-14(3)29-17(25)9-7-6-8-10-24-22(26)20-18-13(2)19(16-12-15(16)18)21(20)23(24)27/h13-16,18-19,26-27H,4-12H2,1-3H3.
What are the key properties of 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate?
1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate has a molecular weight of 405.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate is sourced from PubChem (CID 90834173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).