5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C35H36N6O5S — CID 162766509

About 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 162766509) has the molecular formula C35H36N6O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 162766509
• Molecular Formula: C35H36N6O5S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.25
• IUPAC Name: 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CCC2CN(C(=O)CC2SC(=O)NC2=O)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C35H36N6O5S/c1-39-12-4-6-24(39)19-46-34-36-29-14-21(28-15-25(42)13-20-5-2-3-7-26(20)28)8-11-27(29)32(37-34)41-22-9-10-23(41)18-40(17-22)31(43)16-30-33(44)38-35(45)47-30/h2-3,5,7-8,11,13-15,22-24,30,42H,4,6,9-10,12,16-19H2,1H3,(H,38,44,45)/t22?,23?,24-,30?/m0/s1
• InChIKey: ZKCOVEDDSWYEEN-PDXONNIISA-N
• XLogP: 4.55
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 162766509) is 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CN1CCC[C@H]1COc1nc(N2C3CCC2CN(C(=O)CC2SC(=O)NC2=O)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZKCOVEDDSWYEEN-PDXONNIISA-N. The full InChI is InChI=1S/C35H36N6O5S/c1-39-12-4-6-24(39)19-46-34-36-29-14-21(28-15-25(42)13-20-5-2-3-7-26(20)28)8-11-27(29)32(37-34)41-22-9-10-23(41)18-40(17-22)31(43)16-30-33(44)38-35(45)47-30/h2-3,5,7-8,11,13-15,22-24,30,42H,4,6,9-10,12,16-19H2,1H3,(H,38,44,45)/t22?,23?,24-,30?/m0/s1.

What are the key properties of 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 652.78 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162766509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).