(S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide

C30H39N5O4S — CID 171728036

About (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide

(S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 171728036) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 171728036
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: CCC(N[S@@](=O)C(C)(C)C)c1ccc(OC2CNC2)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12
• InChI: InChI=1S/C30H39N5O4S/c1-8-23(35-40(37)29(3,4)5)19-9-11-24(38-18-14-31-15-18)22-16-32-26(13-21(19)22)33-25-12-10-20-27(34-25)17(2)30(6,7)39-28(20)36/h9-13,16-18,23,31,35H,8,14-15H2,1-7H3,(H,32,33,34)/t17-,23?,40+/m1/s1
• InChIKey: KEFGCHSRKHWJGL-UGOPVHRTSA-N
• XLogP: 5.28
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide (CID 171728036) is (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide is CCC(N[S@@](=O)C(C)(C)C)c1ccc(OC2CNC2)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12.

What is the InChIKey of (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The InChIKey is KEFGCHSRKHWJGL-UGOPVHRTSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-8-23(35-40(37)29(3,4)5)19-9-11-24(38-18-14-31-15-18)22-16-32-26(13-21(19)22)33-25-12-10-20-27(34-25)17(2)30(6,7)39-28(20)36/h9-13,16-18,23,31,35H,8,14-15H2,1-7H3,(H,32,33,34)/t17-,23?,40+/m1/s1.

What are the key properties of (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

(S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 565.74 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[1-[8-(azetidin-3-yloxy)-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171728036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).