6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide

C37H40ClN3O9 — CID 129241547

IUPAC6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)nc1
InChIInChI=1S/C37H40ClN3O9/c38-29-9-5-22(20-48-33-10-6-23(16-40-33)36(47)41-18-30(43)34(45)35(46)31(44)19-42)15-24(29)21-49-37(12-13-37)28-17-39-14-11-26(28)27-3-1-2-4-32(27)50-25-7-8-25/h1-6,9-11,14-17,25,30-31,34-35,42-46H,7-8,12-13,18-21H2,(H,41,47)/t30-,31+,34+,35+/m0/s1
InChIKeyZZAAKCRJSGJEAA-AYUYYREQSA-N
MW706.19 g/mol
LogP3.29
Rot. Bonds17

About 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide

6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (PubChem CID 129241547) has the molecular formula C37H40ClN3O9 and a molecular weight of 706.19 g/mol. Its IUPAC name is 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
PubChem CID129241547
Molecular FormulaC37H40ClN3O9
Molecular Weight706.19 g/mol
Exact Mass705.25
IUPAC Name6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)nc1
InChIInChI=1S/C37H40ClN3O9/c38-29-9-5-22(20-48-33-10-6-23(16-40-33)36(47)41-18-30(43)34(45)35(46)31(44)19-42)15-24(29)21-49-37(12-13-37)28-17-39-14-11-26(28)27-3-1-2-4-32(27)50-25-7-8-25/h1-6,9-11,14-17,25,30-31,34-35,42-46H,7-8,12-13,18-21H2,(H,41,47)/t30-,31+,34+,35+/m0/s1
InChIKeyZZAAKCRJSGJEAA-AYUYYREQSA-N
XLogP3.29
TPSA183.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.19
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-(4-chloro-phenyl)-N-((1R,2R)-2-hydroxy-cyclohexyl)-6-(pyridin-4-ylmethoxy)-nicotinamide
CID 11950590
5-(4-chloro-phenyl)-N-((1R,2R)-2-hydroxy-cyclohexyl)-6-(pyridin-3-ylmethoxy)-nicotinamide
CID 67012376
5-(4-chlorophenyl)-N-(2-hydroxycyclohexyl)-6-(pyridin-3-ylmethoxy)pyridine-3-carboxamide
CID 21109623
5-(4-chlorophenyl)-N-(2-hydroxycyclohexyl)-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
CID 21109624
5-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxypropyl)-6-(pyridin-3-ylmethoxy)pyridine-3-carboxamide
CID 21109630
5-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxypropyl)-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
CID 21109631
5-(4-chlorophenyl)-N-[(2-hydroxycyclohexyl)methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
CID 21109666
5-(4-Chloro-phenyl)-N-((S)-2-cyclopropyl-2-hydroxy-propyl)-6-(pyridin-4-ylmethoxy)-nicotinamide
CID 24856836
cis-5-(4-chloro-phenyl)-N-(2-hydroxy-cyclohexylmethyl)-6-(pyridin-4-ylmethoxy)-nicotinamide
CID 67011859
5-(4-chloro-phenyl)-N-((R)-2-cyclopropyl-2-hydroxy-propyl)-6-(pyridin-4-ylmethoxy)-nicotinamide
CID 68812979
5-(4-chloro-phenyl)-N-((R)-2-cyclopropyl-2-hydroxy-propyl)-6-(pyridin-3-ylmethoxy)-nicotinamide
CID 68813324
5-(4-chlorophenyl)-N-[(2R)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethoxy)pyridine-3-carboxamide
CID 69414617

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (CID 129241547) is 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)nc1.
What is the InChIKey of 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The InChIKey is ZZAAKCRJSGJEAA-AYUYYREQSA-N. The full InChI is InChI=1S/C37H40ClN3O9/c38-29-9-5-22(20-48-33-10-6-23(16-40-33)36(47)41-18-30(43)34(45)35(46)31(44)19-42)15-24(29)21-49-37(12-13-37)28-17-39-14-11-26(28)27-3-1-2-4-32(27)50-25-7-8-25/h1-6,9-11,14-17,25,30-31,34-35,42-46H,7-8,12-13,18-21H2,(H,41,47)/t30-,31+,34+,35+/m0/s1.
What are the key properties of 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide has a molecular weight of 706.19 g/mol, XLogP of 3.29, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is sourced from PubChem (CID 129241547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).