methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate

C31H38N6O5S — CID 146482634

IUPACmethyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Sc3cnc(N4CCC5(CO[C@@H](C)C5)C(NC(O)OC(C)(C)C)C4)n4ccnc34)ccnc12
InChIInChI=1S/C31H38N6O5S/c1-19-15-31(18-41-19)10-13-36(17-24(31)35-29(39)42-30(2,3)4)28-34-16-23(26-33-12-14-37(26)28)43-22-9-11-32-25-20(22)7-6-8-21(25)27(38)40-5/h6-9,11-12,14,16,19,24,29,35,39H,10,13,15,17-18H2,1-5H3/t19-,24?,29?,31?/m0/s1
InChIKeyFSUNCQYTIHZABX-GSXGHEIKSA-N
MW606.75 g/mol
LogP4.27
Rot. Bonds7

About methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate (PubChem CID 146482634) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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 Namemethyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
PubChem CID146482634
Molecular FormulaC31H38N6O5S
Molecular Weight606.75 g/mol
Exact Mass606.26
IUPAC Namemethyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Sc3cnc(N4CCC5(CO[C@@H](C)C5)C(NC(O)OC(C)(C)C)C4)n4ccnc34)ccnc12
InChIInChI=1S/C31H38N6O5S/c1-19-15-31(18-41-19)10-13-36(17-24(31)35-29(39)42-30(2,3)4)28-34-16-23(26-33-12-14-37(26)28)43-22-9-11-32-25-20(22)7-6-8-21(25)27(38)40-5/h6-9,11-12,14,16,19,24,29,35,39H,10,13,15,17-18H2,1-5H3/t19-,24?,29?,31?/m0/s1
InChIKeyFSUNCQYTIHZABX-GSXGHEIKSA-N
XLogP4.27
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate (CID 146482634) is methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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(CO[C@@H](C)C5)C(NC(O)OC(C)(C)C)C4)n4ccnc34)ccnc12.
What is the InChIKey of methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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 FSUNCQYTIHZABX-GSXGHEIKSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-19-15-31(18-41-19)10-13-36(17-24(31)35-29(39)42-30(2,3)4)28-34-16-23(26-33-12-14-37(26)28)43-22-9-11-32-25-20(22)7-6-8-21(25)27(38)40-5/h6-9,11-12,14,16,19,24,29,35,39H,10,13,15,17-18H2,1-5H3/t19-,24?,29?,31?/m0/s1.
What are the key properties of methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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 606.75 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3S)-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]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 146482634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).