(4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one

C29H31N5O4 — CID 161348299

About (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one

(4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one (PubChem CID 161348299) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one
• PubChem CID: 161348299
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one
• SMILES: Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CCC(=O)c1ccnc(Nc3cccnc3)c1)C2
• InChI: InChI=1S/C29H31N5O4/c1-20-28(38-19-32-20)18-37-26-6-4-23-16-34(12-9-21(23)13-26)17-25(35)5-7-27(36)22-8-11-31-29(14-22)33-24-3-2-10-30-15-24/h2-4,6,8,10-11,13-15,19,25,35H,5,7,9,12,16-18H2,1H3,(H,31,33)/t25-/m0/s1
• InChIKey: JBKMQJXBOHQTPP-VWLOTQADSA-N
• XLogP: 4.48
• TPSA: 113.61 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	513.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one (CID 161348299) is (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one.

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

The canonical SMILES for (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one is Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CCC(=O)c1ccnc(Nc3cccnc3)c1)C2.

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

The InChIKey is JBKMQJXBOHQTPP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-20-28(38-19-32-20)18-37-26-6-4-23-16-34(12-9-21(23)13-26)17-25(35)5-7-27(36)22-8-11-31-29(14-22)33-24-3-2-10-30-15-24/h2-4,6,8,10-11,13-15,19,25,35H,5,7,9,12,16-18H2,1H3,(H,31,33)/t25-/m0/s1.

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

(4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one has a molecular weight of 513.60 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-5-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[2-(pyridin-3-ylamino)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 161348299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).