4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile

C25H24N6OS — CID 146482854

IUPAC4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)CO1
InChIInChI=1S/C25H24N6OS/c1-17-13-25(16-32-17)5-9-30(10-6-25)24-29-15-22(23-28-8-11-31(23)24)33-21-4-7-27-20-12-18(14-26)2-3-19(20)21/h2-4,7-8,11-12,15,17H,5-6,9-10,13,16H2,1H3/t17-/m0/s1
InChIKeyWKWOCUVYERQUTH-KRWDZBQOSA-N
MW456.58 g/mol
LogP4.70
Rot. Bonds3

About 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile

4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile (PubChem CID 146482854) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
PubChem CID146482854
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)CO1
InChIInChI=1S/C25H24N6OS/c1-17-13-25(16-32-17)5-9-30(10-6-25)24-29-15-22(23-28-8-11-31(23)24)33-21-4-7-27-20-12-18(14-26)2-3-19(20)21/h2-4,7-8,11-12,15,17H,5-6,9-10,13,16H2,1H3/t17-/m0/s1
InChIKeyWKWOCUVYERQUTH-KRWDZBQOSA-N
XLogP4.70
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The IUPAC name of 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile (CID 146482854) is 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The canonical SMILES for 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)CO1.
What is the InChIKey of 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The InChIKey is WKWOCUVYERQUTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-17-13-25(16-32-17)5-9-30(10-6-25)24-29-15-22(23-28-8-11-31(23)24)33-21-4-7-27-20-12-18(14-26)2-3-19(20)21/h2-4,7-8,11-12,15,17H,5-6,9-10,13,16H2,1H3/t17-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile has a molecular weight of 456.58 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile is sourced from PubChem (CID 146482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).