methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C28H39FN4O8 — CID 178006756

IUPACmethyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)OC)n3)CCOCCOCC2)n1
InChIInChI=1S/C28H39FN4O8/c1-36-27(34)25-5-3-4-23(30-25)20-32-6-10-38-14-16-40-12-8-33(9-13-41-17-15-39-11-7-32)21-24-18-22(29)19-26(31-24)28(35)37-2/h3-5,18-19H,6-17,20-21H2,1-2H3
InChIKeySNPQBEMBPFIQGU-UHFFFAOYSA-N
MW578.64 g/mol
LogP1.57
Rot. Bonds6

About methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 178006756) has the molecular formula C28H39FN4O8 and a molecular weight of 578.64 g/mol. Its IUPAC name is methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
PubChem CID178006756
Molecular FormulaC28H39FN4O8
Molecular Weight578.64 g/mol
Exact Mass578.28
IUPAC Namemethyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)OC)n3)CCOCCOCC2)n1
InChIInChI=1S/C28H39FN4O8/c1-36-27(34)25-5-3-4-23(30-25)20-32-6-10-38-14-16-40-12-8-33(9-13-41-17-15-39-11-7-32)21-24-18-22(29)19-26(31-24)28(35)37-2/h3-5,18-19H,6-17,20-21H2,1-2H3
InChIKeySNPQBEMBPFIQGU-UHFFFAOYSA-N
XLogP1.57
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

Diethyl dipicolinate
CID 254510
Dibutyl pyridine-2,6-dicarboxylate
CID 96561
Dimethyl pyridine-2,6-carboxylate
CID 79549
3,6,9,12,15-Pentaoxa-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione
CID 326421
Ethyl 6-methylpyridine-2-carboxylate
CID 564597
Diisopropyl pyridine-2,6-dicarboxylate
CID 746767
Dipentyl pyridine-2,6-dicarboxylate
CID 1725701
Dimethyl 2,2'-Bipyridine-6,6'-dicarboxylate
CID 11477388
Bis[2-[di(propan-2-yl)amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 4022613
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
Bis(2-methoxycarbonylprop-2-enyl) pyridine-2,6-dicarboxylate
CID 137658262
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 178006756) is methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)OC)n3)CCOCCOCC2)n1.
What is the InChIKey of methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The InChIKey is SNPQBEMBPFIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O8/c1-36-27(34)25-5-3-4-23(30-25)20-32-6-10-38-14-16-40-12-8-33(9-13-41-17-15-39-11-7-32)21-24-18-22(29)19-26(31-24)28(35)37-2/h3-5,18-19H,6-17,20-21H2,1-2H3.
What are the key properties of methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 178006756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).