ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C30H42N6O2S — CID 178104921

IUPACethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCC.CSc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc2c1c(C)nn2[C@@H](C)[C@@H]1CCC2CCCN21
InChIInChI=1S/C28H36N6O2S.C2H6/c1-16-22-26(34(31-16)17(2)20-12-11-18-8-7-15-33(18)20)29-25(30-27(22)37-3)23-19-9-6-14-28(24(19)36-32-23)13-5-4-10-21(28)35;1-2/h17-18,20H,4-15H2,1-3H3;1-2H3/t17-,18?,20-,28+;/m0./s1
InChIKeyJIZGQYMBLQUYED-KSTYSZJRSA-N
MW550.77 g/mol
LogP6.44
Rot. Bonds4

About ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178104921) has the molecular formula C30H42N6O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Nameethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID178104921
Molecular FormulaC30H42N6O2S
Molecular Weight550.77 g/mol
Exact Mass550.31
IUPAC Nameethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCC.CSc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc2c1c(C)nn2[C@@H](C)[C@@H]1CCC2CCCN21
InChIInChI=1S/C28H36N6O2S.C2H6/c1-16-22-26(34(31-16)17(2)20-12-11-18-8-7-15-33(18)20)29-25(30-27(22)37-3)23-19-9-6-14-28(24(19)36-32-23)13-5-4-10-21(28)35;1-2/h17-18,20H,4-15H2,1-3H3;1-2H3/t17-,18?,20-,28+;/m0./s1
InChIKeyJIZGQYMBLQUYED-KSTYSZJRSA-N
XLogP6.44
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178104921) is ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is CC.CSc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc2c1c(C)nn2[C@@H](C)[C@@H]1CCC2CCCN21.
What is the InChIKey of ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is JIZGQYMBLQUYED-KSTYSZJRSA-N. The full InChI is InChI=1S/C28H36N6O2S.C2H6/c1-16-22-26(34(31-16)17(2)20-12-11-18-8-7-15-33(18)20)29-25(30-27(22)37-3)23-19-9-6-14-28(24(19)36-32-23)13-5-4-10-21(28)35;1-2/h17-18,20H,4-15H2,1-3H3;1-2H3/t17-,18?,20-,28+;/m0./s1.
What are the key properties of ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 550.77 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7S)-3-[1-[(1S)-1-[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]ethyl]-3-methyl-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178104921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).