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

C25H26N6O3S — CID 146466958

IUPAC4-[5-[(3S,4S)-4-amino-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]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H26N6O3S/c1-15-21(26)25(14-34-15)6-10-30(11-7-25)24-29-13-19(22-28-9-12-31(22)24)35-18-5-8-27-20-16(18)3-2-4-17(20)23(32)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H,32,33)/t15-,21+/m0/s1
InChIKeyWTCFCBBQYYRABZ-YCRPNKLZSA-N
MW490.59 g/mol
LogP3.46
Rot. Bonds4

About 4-[5-[(3S,4S)-4-amino-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,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid (PubChem CID 146466958) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-4-amino-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,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid
PubChem CID146466958
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name4-[5-[(3S,4S)-4-amino-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]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H26N6O3S/c1-15-21(26)25(14-34-15)6-10-30(11-7-25)24-29-13-19(22-28-9-12-31(22)24)35-18-5-8-27-20-16(18)3-2-4-17(20)23(32)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H,32,33)/t15-,21+/m0/s1
InChIKeyWTCFCBBQYYRABZ-YCRPNKLZSA-N
XLogP3.46
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3S,4S)-4-amino-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,4S)-4-amino-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,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid (CID 146466958) is 4-[5-[(3S,4S)-4-amino-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,4S)-4-amino-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,4S)-4-amino-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]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(=O)O)cccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of 4-[5-[(3S,4S)-4-amino-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 WTCFCBBQYYRABZ-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-15-21(26)25(14-34-15)6-10-30(11-7-25)24-29-13-19(22-28-9-12-31(22)24)35-18-5-8-27-20-16(18)3-2-4-17(20)23(32)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H,32,33)/t15-,21+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-4-amino-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,4S)-4-amino-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 490.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-4-amino-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 146466958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).