6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene

C40H62N4O8 — CID 164598822

IUPAC6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.CC1(C)CCC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1
InChIInChI=1S/C32H46N4O8.C6H10.C2H6/c1-32(2)10-9-28-29(21-32)44-18-14-36(23-25-6-4-8-27(34-25)31(39)40)12-16-42-20-19-41-15-11-35(13-17-43-28)22-24-5-3-7-26(33-24)30(37)38;1-3-5-6-4-2;1-2/h3-8,28-29H,9-23H2,1-2H3,(H,37,38)(H,39,40);3-6H,1-2H3;1-2H3/b;5-3-,6-4-;
InChIKeyYOOLWQPTNZLJBC-DOUHFRIOSA-N
MW726.96 g/mol
LogP6.37
Rot. Bonds7

About 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene

6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene (PubChem CID 164598822) has the molecular formula C40H62N4O8 and a molecular weight of 726.96 g/mol. Its IUPAC name is 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound Name6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene
PubChem CID164598822
Molecular FormulaC40H62N4O8
Molecular Weight726.96 g/mol
Exact Mass726.46
IUPAC Name6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.CC1(C)CCC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1
InChIInChI=1S/C32H46N4O8.C6H10.C2H6/c1-32(2)10-9-28-29(21-32)44-18-14-36(23-25-6-4-8-27(34-25)31(39)40)12-16-42-20-19-41-15-11-35(13-17-43-28)22-24-5-3-7-26(33-24)30(37)38;1-3-5-6-4-2;1-2/h3-8,28-29H,9-23H2,1-2H3,(H,37,38)(H,39,40);3-6H,1-2H3;1-2H3/b;5-3-,6-4-;
InChIKeyYOOLWQPTNZLJBC-DOUHFRIOSA-N
XLogP6.37
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene with MolForge

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Related Compounds

6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid
CID 155638397
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155721211
methyl 6-[[(1S,18R)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
CID 155283747
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride
CID 138911411
6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155283774
6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 171639395
6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147375
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid
CID 135349084
methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
CID 164765904
6-[[18-[(6-carboxy-2-pyridinyl)methyl]-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147362

Frequently Asked Questions

What is the IUPAC name of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene (CID 164598822) is 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.CC.CC1(C)CCC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1.
What is the InChIKey of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is YOOLWQPTNZLJBC-DOUHFRIOSA-N. The full InChI is InChI=1S/C32H46N4O8.C6H10.C2H6/c1-32(2)10-9-28-29(21-32)44-18-14-36(23-25-6-4-8-27(34-25)31(39)40)12-16-42-20-19-41-15-11-35(13-17-43-28)22-24-5-3-7-26(33-24)30(37)38;1-3-5-6-4-2;1-2/h3-8,28-29H,9-23H2,1-2H3,(H,37,38)(H,39,40);3-6H,1-2H3;1-2H3/b;5-3-,6-4-;.
What are the key properties of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene?
6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 726.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20,20-dimethyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid;ethane;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 164598822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).