5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

C41H54ClN3O8 — CID 129242140

IUPAC5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCOCC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H54ClN3O8/c1-26(5-4-8-38(49)45(29-14-19-52-20-15-29)24-35(47)39(50)40(51)36(48)25-46)27-9-12-34(42)28(21-27)22-44-41(16-17-41)33-23-43-18-13-31(33)32-6-2-3-7-37(32)53-30-10-11-30/h2-3,6-7,9,12-13,18,21,23,26,29-30,35-36,39-40,44,46-48,50-51H,4-5,8,10-11,14-17,19-20,22,24-25H2,1H3/t26?,35-,36+,39+,40+/m1/s1
InChIKeyAGGYJAHYGUNGPE-XVOIVRHNSA-N
MW752.35 g/mol
LogP4.44
Rot. Bonds19

About 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129242140) has the molecular formula C41H54ClN3O8 and a molecular weight of 752.35 g/mol. Its IUPAC name is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID129242140
Molecular FormulaC41H54ClN3O8
Molecular Weight752.35 g/mol
Exact Mass751.36
IUPAC Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCOCC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H54ClN3O8/c1-26(5-4-8-38(49)45(29-14-19-52-20-15-29)24-35(47)39(50)40(51)36(48)25-46)27-9-12-34(42)28(21-27)22-44-41(16-17-41)33-23-43-18-13-31(33)32-6-2-3-7-37(32)53-30-10-11-30/h2-3,6-7,9,12-13,18,21,23,26,29-30,35-36,39-40,44,46-48,50-51H,4-5,8,10-11,14-17,19-20,22,24-25H2,1H3/t26?,35-,36+,39+,40+/m1/s1
InChIKeyAGGYJAHYGUNGPE-XVOIVRHNSA-N
XLogP4.44
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.35
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129242140) is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is CC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCOCC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is AGGYJAHYGUNGPE-XVOIVRHNSA-N. The full InChI is InChI=1S/C41H54ClN3O8/c1-26(5-4-8-38(49)45(29-14-19-52-20-15-29)24-35(47)39(50)40(51)36(48)25-46)27-9-12-34(42)28(21-27)22-44-41(16-17-41)33-23-43-18-13-31(33)32-6-2-3-7-37(32)53-30-10-11-30/h2-3,6-7,9,12-13,18,21,23,26,29-30,35-36,39-40,44,46-48,50-51H,4-5,8,10-11,14-17,19-20,22,24-25H2,1H3/t26?,35-,36+,39+,40+/m1/s1.
What are the key properties of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 752.35 g/mol, XLogP of 4.44, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129242140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).