5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one

C29H29ClN6O2S — CID 167307602

About 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one

5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one (PubChem CID 167307602) has the molecular formula C29H29ClN6O2S and a molecular weight of 561.11 g/mol. Its IUPAC name is 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
• PubChem CID: 167307602
• Molecular Formula: C29H29ClN6O2S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.18
• IUPAC Name: 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
• SMILES: O=c1c2c(Cl)c(Sc3cnc(N4CCC5(CC4)Cc4cccnc4C5)cn3)ccc2ncn1CC1CCOC1
• InChI: InChI=1S/C29H29ClN6O2S/c30-27-23(4-3-21-26(27)28(37)36(18-34-21)16-19-5-11-38-17-19)39-25-15-32-24(14-33-25)35-9-6-29(7-10-35)12-20-2-1-8-31-22(20)13-29/h1-4,8,14-15,18-19H,5-7,9-13,16-17H2
• InChIKey: LNWOXIVRRYEZKK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The IUPAC name of 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one (CID 167307602) is 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one.

What is the SMILES notation for 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The canonical SMILES for 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one is O=c1c2c(Cl)c(Sc3cnc(N4CCC5(CC4)Cc4cccnc4C5)cn3)ccc2ncn1CC1CCOC1.

What is the InChIKey of 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The InChIKey is LNWOXIVRRYEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2S/c30-27-23(4-3-21-26(27)28(37)36(18-34-21)16-19-5-11-38-17-19)39-25-15-32-24(14-33-25)35-9-6-29(7-10-35)12-20-2-1-8-31-22(20)13-29/h1-4,8,14-15,18-19H,5-7,9-13,16-17H2.

What are the key properties of 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one has a molecular weight of 561.11 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 167307602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).