(4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C31H38N4O4 — CID 157383162

About (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

(4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 157383162) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• PubChem CID: 157383162
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1ccnc(NC3CC4CCCC43)c1)C2
• InChI: InChI=1S/C31H38N4O4/c1-20-26-10-12-35(16-23(26)5-8-30(20)38-18-25-15-32-19-39-25)17-24(36)6-7-29(37)22-9-11-33-31(14-22)34-28-13-21-3-2-4-27(21)28/h5,8-9,11,14-15,19,21,24,27-28,36H,2-4,6-7,10,12-13,16-18H2,1H3,(H,33,34)/t21?,24-,27?,28?/m0/s1
• InChIKey: GTNUSRAYIFKMOA-WFFTYTAVSA-N
• XLogP: 4.94
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?

The IUPAC name of (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 157383162) is (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

What is the SMILES notation for (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?

The canonical SMILES for (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1ccnc(NC3CC4CCCC43)c1)C2.

What is the InChIKey of (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?

The InChIKey is GTNUSRAYIFKMOA-WFFTYTAVSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-20-26-10-12-35(16-23(26)5-8-30(20)38-18-25-15-32-19-39-25)17-24(36)6-7-29(37)22-9-11-33-31(14-22)34-28-13-21-3-2-4-27(21)28/h5,8-9,11,14-15,19,21,24,27-28,36H,2-4,6-7,10,12-13,16-18H2,1H3,(H,33,34)/t21?,24-,27?,28?/m0/s1.

What are the key properties of (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?

(4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 530.67 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-(6-bicyclo[3.2.0]heptanylamino)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 157383162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).