(4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane

C28H36N4O5S — CID 160979940

About (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane

(4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane (PubChem CID 160979940) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
• PubChem CID: 160979940
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
• SMILES: O=C(CC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cncc(NC2CCOCC2)c1.S
• InChI: InChI=1S/C28H34N4O5.H2S/c33-25(2-4-28(34)22-11-24(14-29-13-22)31-23-6-9-35-10-7-23)17-32-8-5-20-12-26(3-1-21(20)16-32)36-18-27-15-30-19-37-27;/h1,3,11-15,19,23,25,31,33H,2,4-10,16-18H2;1H2/t25-;/m0./s1
• InChIKey: SZJMHZYJVMDLOG-UQIIZPHYSA-N
• XLogP: 3.73
• TPSA: 109.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The IUPAC name of (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane (CID 160979940) is (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane.

What is the SMILES notation for (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The canonical SMILES for (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane is O=C(CC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cncc(NC2CCOCC2)c1.S.

What is the InChIKey of (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The InChIKey is SZJMHZYJVMDLOG-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H34N4O5.H2S/c33-25(2-4-28(34)22-11-24(14-29-13-22)31-23-6-9-35-10-7-23)17-32-8-5-20-12-26(3-1-21(20)16-32)36-18-27-15-30-19-37-27;/h1,3,11-15,19,23,25,31,33H,2,4-10,16-18H2;1H2/t25-;/m0./s1.

What are the key properties of (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

(4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane has a molecular weight of 540.69 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-1-[5-(oxan-4-ylamino)-3-pyridinyl]-5-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane is sourced from PubChem (CID 160979940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).