ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate

C29H43NO4 — CID 91545773

IUPACethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate
SMILESCC.CC.COC(=O)CCCN(CCO)CC1CC2c3ccccc3Cc3ccccc3C2O1
InChIInChI=1S/C25H31NO4.2C2H6/c1-29-24(28)11-6-12-26(13-14-27)17-20-16-23-21-9-4-2-7-18(21)15-19-8-3-5-10-22(19)25(23)30-20;2*1-2/h2-5,7-10,20,23,25,27H,6,11-17H2,1H3;2*1-2H3
InChIKeyQFEKHBGMDLQPBH-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.50
Rot. Bonds8

About ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate

ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate (PubChem CID 91545773) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate.

Molecular Properties

Compound Nameethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate
PubChem CID91545773
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Nameethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate
SMILESCC.CC.COC(=O)CCCN(CCO)CC1CC2c3ccccc3Cc3ccccc3C2O1
InChIInChI=1S/C25H31NO4.2C2H6/c1-29-24(28)11-6-12-26(13-14-27)17-20-16-23-21-9-4-2-7-18(21)15-19-8-3-5-10-22(19)25(23)30-20;2*1-2/h2-5,7-10,20,23,25,27H,6,11-17H2,1H3;2*1-2H3
InChIKeyQFEKHBGMDLQPBH-UHFFFAOYSA-N
XLogP5.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate with MolForge

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Related Compounds

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CID 12013689
2-[4-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)piperazin-1-yl]ethanol
CID 59827070
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
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CID 66364601
methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
CID 66397204
methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate
CID 59416862
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CID 123453865
methyl 4-[methyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanoate
CID 124564597
methyl 4-[ethyl(oxolan-2-ylmethyl)amino]butanoate
CID 61434381
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl 2-[propan-2-yl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]acetate
CID 63770956
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate?
The IUPAC name of ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate (CID 91545773) is ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate.
What is the SMILES notation for ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate?
The canonical SMILES for ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate is CC.CC.COC(=O)CCCN(CCO)CC1CC2c3ccccc3Cc3ccccc3C2O1.
What is the InChIKey of ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate?
The InChIKey is QFEKHBGMDLQPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.2C2H6/c1-29-24(28)11-6-12-26(13-14-27)17-20-16-23-21-9-4-2-7-18(21)15-19-8-3-5-10-22(19)25(23)30-20;2*1-2/h2-5,7-10,20,23,25,27H,6,11-17H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate?
ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate has a molecular weight of 469.67 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-hydroxyethyl(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)amino]butanoate is sourced from PubChem (CID 91545773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).