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

C25H25N5O3S — CID 146482734

IUPAC4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)CO1
InChIInChI=1S/C25H25N5O3S/c1-16-13-25(15-33-16)6-10-29(11-7-25)24-28-14-20(22-27-9-12-30(22)24)34-19-5-8-26-21-17(19)3-2-4-18(21)23(31)32/h2-5,8-9,12,14,16H,6-7,10-11,13,15H2,1H3,(H,31,32)/t16-/m0/s1
InChIKeyGEUWZDGMTTVIGT-INIZCTEOSA-N
MW475.57 g/mol
LogP4.52
Rot. Bonds4

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

4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid (PubChem CID 146482734) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 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-8-carboxylic acid.

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-8-carboxylic acid
PubChem CID146482734
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)CO1
InChIInChI=1S/C25H25N5O3S/c1-16-13-25(15-33-16)6-10-29(11-7-25)24-28-14-20(22-27-9-12-30(22)24)34-19-5-8-26-21-17(19)3-2-4-18(21)23(31)32/h2-5,8-9,12,14,16H,6-7,10-11,13,15H2,1H3,(H,31,32)/t16-/m0/s1
InChIKeyGEUWZDGMTTVIGT-INIZCTEOSA-N
XLogP4.52
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
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-8-carboxylic acid 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-8-carboxylic acid?
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-8-carboxylic acid (CID 146482734) is 4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid.
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-8-carboxylic acid?
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-8-carboxylic acid is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)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-8-carboxylic acid?
The InChIKey is GEUWZDGMTTVIGT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-16-13-25(15-33-16)6-10-29(11-7-25)24-28-14-20(22-27-9-12-30(22)24)34-19-5-8-26-21-17(19)3-2-4-18(21)23(31)32/h2-5,8-9,12,14,16H,6-7,10-11,13,15H2,1H3,(H,31,32)/t16-/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-8-carboxylic acid?
4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 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-8-carboxylic acid is sourced from PubChem (CID 146482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).