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

C31H36N6O5S — CID 146535879

IUPACmethyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc12
InChIInChI=1S/C31H36N6O5S/c1-19-25(35-29(39)42-30(2,3)4)31(18-41-19)10-14-36(15-11-31)28-34-17-23(26-33-13-16-37(26)28)43-22-9-12-32-24-20(22)7-6-8-21(24)27(38)40-5/h6-9,12-13,16-17,19,25H,10-11,14-15,18H2,1-5H3,(H,35,39)/t19-,25+/m0/s1
InChIKeyJIRKFRWFVCKLCC-UQBPGWFLSA-N
MW604.73 g/mol
LogP5.11
Rot. Bonds5

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

methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate (PubChem CID 146535879) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
PubChem CID146535879
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC Namemethyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc12
InChIInChI=1S/C31H36N6O5S/c1-19-25(35-29(39)42-30(2,3)4)31(18-41-19)10-14-36(15-11-31)28-34-17-23(26-33-13-16-37(26)28)43-22-9-12-32-24-20(22)7-6-8-21(24)27(38)40-5/h6-9,12-13,16-17,19,25H,10-11,14-15,18H2,1-5H3,(H,35,39)/t19-,25+/m0/s1
InChIKeyJIRKFRWFVCKLCC-UQBPGWFLSA-N
XLogP5.11
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate (CID 146535879) is methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc12.
What is the InChIKey of methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate?
The InChIKey is JIRKFRWFVCKLCC-UQBPGWFLSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-19-25(35-29(39)42-30(2,3)4)31(18-41-19)10-14-36(15-11-31)28-34-17-23(26-33-13-16-37(26)28)43-22-9-12-32-24-20(22)7-6-8-21(24)27(38)40-5/h6-9,12-13,16-17,19,25H,10-11,14-15,18H2,1-5H3,(H,35,39)/t19-,25+/m0/s1.
What are the key properties of methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate?
methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate has a molecular weight of 604.73 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate is sourced from PubChem (CID 146535879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).