(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C30H40N6O5 — CID 176593990

IUPAC(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@H]1CCCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C30H40N6O5/c1-18(21-11-7-15-34(21)2)40-28-23-27(36(29(38)35(23)3)19-9-8-16-39-17-19)31-26(32-28)24-20-10-6-14-30(25(20)33-41-24)13-5-4-12-22(30)37/h18-19,21H,4-17H2,1-3H3/t18-,19-,21-,30+/m0/s1
InChIKeyNQIBOTKUEUIOSM-HQFONMMISA-N
MW564.69 g/mol
LogP3.72
Rot. Bonds5

About (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 176593990) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID176593990
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@H]1CCCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C30H40N6O5/c1-18(21-11-7-15-34(21)2)40-28-23-27(36(29(38)35(23)3)19-9-8-16-39-17-19)31-26(32-28)24-20-10-6-14-30(25(20)33-41-24)13-5-4-12-22(30)37/h18-19,21H,4-17H2,1-3H3/t18-,19-,21-,30+/m0/s1
InChIKeyNQIBOTKUEUIOSM-HQFONMMISA-N
XLogP3.72
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Related Compounds

CID 176593898
CID 176593898
(7S)-3-[7-ethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593820
(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593947
CID 176593917
CID 176593917
CID 172612642
CID 172612642
(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 175663979
(7S)-2'-amino-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-(oxetan-3-yl)-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 172612802
CID 176593858
CID 176593858
(7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 175663971
(7S)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850347
2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one
CID 172612686
CID 176593746
CID 176593746

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 176593990) is (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@H]1CCCOC1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is NQIBOTKUEUIOSM-HQFONMMISA-N. The full InChI is InChI=1S/C30H40N6O5/c1-18(21-11-7-15-34(21)2)40-28-23-27(36(29(38)35(23)3)19-9-8-16-39-17-19)31-26(32-28)24-20-10-6-14-30(25(20)33-41-24)13-5-4-12-22(30)37/h18-19,21H,4-17H2,1-3H3/t18-,19-,21-,30+/m0/s1.
What are the key properties of (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 564.69 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 176593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).