5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C41H50ClN5O6S — CID 129049485

About 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049485) has the molecular formula C41H50ClN5O6S and a molecular weight of 776.40 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129049485
• Molecular Formula: C41H50ClN5O6S
• Molecular Weight: 776.40 g/mol
• Exact Mass: 775.32
• IUPAC Name: 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(CN(C)CCN2CCS(=O)CC2)c1C
• InChI: InChI=1S/C41H50ClN5O6S/c1-29-33(23-46(3)10-11-47-12-14-54(51)15-13-47)6-4-8-36(29)37-9-5-7-34(30(37)2)25-53-40-18-39(52-24-32-16-31(19-43)20-44-21-32)35(17-38(40)42)22-45-41(26-48,27-49)28-50/h4-9,16-18,20-21,45,48-50H,10-15,22-28H2,1-3H3
• InChIKey: RFKKNWIHIPXGRN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129049485) is 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(CN(C)CCN2CCS(=O)CC2)c1C.

What is the InChIKey of 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is RFKKNWIHIPXGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN5O6S/c1-29-33(23-46(3)10-11-47-12-14-54(51)15-13-47)6-4-8-36(29)37-9-5-7-34(30(37)2)25-53-40-18-39(52-24-32-16-31(19-43)20-44-21-32)35(17-38(40)42)22-45-41(26-48,27-49)28-50/h4-9,16-18,20-21,45,48-50H,10-15,22-28H2,1-3H3.

What are the key properties of 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 776.40 g/mol, XLogP of 4.35, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[2-methyl-3-[2-methyl-3-[[methyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]methyl]phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).