(8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17N5O3 — CID 166727990

About (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 166727990) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 166727990
• Molecular Formula: C21H17N5O3
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.13
• IUPAC Name: (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1nc2c(cc1C#N)CCC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
• InChI: InChI=1S/C21H17N5O3/c1-27-21-13(9-22)7-12-3-2-4-17(19(12)24-21)29-14-5-6-16-15(8-14)20(26-25-16)18-10-23-11-28-18/h5-8,10-11,17H,2-4H2,1H3,(H,25,26)/t17-/m0/s1
• InChIKey: YXRPEKZIFDMPLL-KRWDZBQOSA-N
• XLogP: 3.95
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.40
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 166727990) is (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1nc2c(cc1C#N)CCC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1.

What is the InChIKey of (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is YXRPEKZIFDMPLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-27-21-13(9-22)7-12-3-2-4-17(19(12)24-21)29-14-5-6-16-15(8-14)20(26-25-16)18-10-23-11-28-18/h5-8,10-11,17H,2-4H2,1H3,(H,25,26)/t17-/m0/s1.

What are the key properties of (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?

(8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 387.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 166727990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).