9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]

C25H30N6O2S — CID 166990272

IUPAC9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCCC4(CC4)N5)c4nccn34)CC2)CO1
InChIInChI=1S/C25H30N6O2S/c1-17-14-24(16-33-17)5-10-30(11-6-24)23-28-15-19(22-27-9-12-31(22)23)34-18-2-8-26-21-20(18)32-13-7-25(29-21)3-4-25/h2,8-9,12,15,17H,3-7,10-11,13-14,16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyIUNITBNTRKWPTC-KRWDZBQOSA-N
MW478.62 g/mol
LogP4.40
Rot. Bonds3

About 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]

9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] (PubChem CID 166990272) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane].

Molecular Properties

Compound Name9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]
PubChem CID166990272
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCCC4(CC4)N5)c4nccn34)CC2)CO1
InChIInChI=1S/C25H30N6O2S/c1-17-14-24(16-33-17)5-10-30(11-6-24)23-28-15-19(22-27-9-12-31(22)23)34-18-2-8-26-21-20(18)32-13-7-25(29-21)3-4-25/h2,8-9,12,15,17H,3-7,10-11,13-14,16H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyIUNITBNTRKWPTC-KRWDZBQOSA-N
XLogP4.40
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]?
The IUPAC name of 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] (CID 166990272) is 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane].
What is the SMILES notation for 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]?
The canonical SMILES for 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCCC4(CC4)N5)c4nccn34)CC2)CO1.
What is the InChIKey of 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]?
The InChIKey is IUNITBNTRKWPTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17-14-24(16-33-17)5-10-30(11-6-24)23-28-15-19(22-27-9-12-31(22)23)34-18-2-8-26-21-20(18)32-13-7-25(29-21)3-4-25/h2,8-9,12,15,17H,3-7,10-11,13-14,16H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]?
9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] has a molecular weight of 478.62 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane] is sourced from PubChem (CID 166990272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).