5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one

C29H30ClN5O3S — CID 174367792

About 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one

5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one (PubChem CID 174367792) has the molecular formula C29H30ClN5O3S and a molecular weight of 564.11 g/mol. Its IUPAC name is 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
• PubChem CID: 174367792
• Molecular Formula: C29H30ClN5O3S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.18
• IUPAC Name: 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
• SMILES: COc1ccc(Cn2cnc3ccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)C6)cn4)c(Cl)c3c2=O)cc1
• InChI: InChI=1S/C29H30ClN5O3S/c1-19-13-29(17-38-19)9-11-34(12-10-29)24-14-32-25(15-31-24)39-23-8-7-22-26(27(23)30)28(36)35(18-33-22)16-20-3-5-21(37-2)6-4-20/h3-8,14-15,18-19H,9-13,16-17H2,1-2H3/t19-/m0/s1
• InChIKey: WZLPDBMFXMSSQP-IBGZPJMESA-N
• XLogP: 5.44
• TPSA: 82.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one?

The IUPAC name of 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one (CID 174367792) is 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one.

What is the SMILES notation for 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one?

The canonical SMILES for 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one is COc1ccc(Cn2cnc3ccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)C6)cn4)c(Cl)c3c2=O)cc1.

What is the InChIKey of 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one?

The InChIKey is WZLPDBMFXMSSQP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30ClN5O3S/c1-19-13-29(17-38-19)9-11-34(12-10-29)24-14-32-25(15-31-24)39-23-8-7-22-26(27(23)30)28(36)35(18-33-22)16-20-3-5-21(37-2)6-4-20/h3-8,14-15,18-19H,9-13,16-17H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one?

5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one has a molecular weight of 564.11 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 174367792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).