methyl 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-carboxylate

C26H28N6O3S — CID 146466964

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 146466964) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 146466964
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: methyl 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-carboxylate
• SMILES: COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc12
• InChI: InChI=1S/C26H28N6O3S/c1-16-22(27)26(15-35-16)7-11-31(12-8-26)25-30-14-20(23-29-10-13-32(23)25)36-19-6-9-28-21-17(19)4-3-5-18(21)24(33)34-2/h3-6,9-10,13-14,16,22H,7-8,11-12,15,27H2,1-2H3/t16-,22+/m0/s1
• InChIKey: MBKMSLUVFHEGSL-KSFYIVLOSA-N
• XLogP: 3.55
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 146466964) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc12.

What is the InChIKey of methyl 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-carboxylate?

The InChIKey is MBKMSLUVFHEGSL-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-16-22(27)26(15-35-16)7-11-31(12-8-26)25-30-14-20(23-29-10-13-32(23)25)36-19-6-9-28-21-17(19)4-3-5-18(21)24(33)34-2/h3-6,9-10,13-14,16,22H,7-8,11-12,15,27H2,1-2H3/t16-,22+/m0/s1.

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 146466964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).