[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol

C30H38N6O4S — CID 164832691

IUPAC[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCOc1ccc2nccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(O)OC(C)(C)C)n4ccnc34)c2c1
InChIInChI=1S/C30H38N6O4S/c1-19-25(34-28(37)40-29(2,3)4)30(18-39-19)9-13-35(14-10-30)27-33-17-24(26-32-12-15-36(26)27)41-23-8-11-31-22-7-6-20(38-5)16-21(22)23/h6-8,11-12,15-17,19,25,28,34,37H,9-10,13-14,18H2,1-5H3/t19-,25+,28?/m0/s1
InChIKeyPIBGFOHQDVERQB-ZHKVAROMSA-N
MW578.74 g/mol
LogP4.49
Rot. Bonds7

About [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol

[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 164832691) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID164832691
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC Name[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCOc1ccc2nccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(O)OC(C)(C)C)n4ccnc34)c2c1
InChIInChI=1S/C30H38N6O4S/c1-19-25(34-28(37)40-29(2,3)4)30(18-39-19)9-13-35(14-10-30)27-33-17-24(26-32-12-15-36(26)27)41-23-8-11-31-22-7-6-20(38-5)16-21(22)23/h6-8,11-12,15-17,19,25,28,34,37H,9-10,13-14,18H2,1-5H3/t19-,25+,28?/m0/s1
InChIKeyPIBGFOHQDVERQB-ZHKVAROMSA-N
XLogP4.49
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol (CID 164832691) is [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol is COc1ccc2nccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(O)OC(C)(C)C)n4ccnc34)c2c1.
What is the InChIKey of [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is PIBGFOHQDVERQB-ZHKVAROMSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-19-25(34-28(37)40-29(2,3)4)30(18-39-19)9-13-35(14-10-30)27-33-17-24(26-32-12-15-36(26)27)41-23-8-11-31-22-7-6-20(38-5)16-21(22)23/h6-8,11-12,15-17,19,25,28,34,37H,9-10,13-14,18H2,1-5H3/t19-,25+,28?/m0/s1.
What are the key properties of [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol?
[[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 578.74 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S)-8-[8-(6-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 164832691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).