(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

C36H46N6O4 — CID 168850347

IUPAC(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
SMILESC[C@H](Oc1cc(N2CCN(Cc3ccccc3)C3(COC3)C2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C36H46N6O4/c1-25(28-13-9-17-40(28)2)45-31-20-30(41-18-19-42(35(22-41)23-44-24-35)21-26-10-4-3-5-11-26)37-34(38-31)32-27-12-8-16-36(33(27)39-46-32)15-7-6-14-29(36)43/h3-5,10-11,20,25,28H,6-9,12-19,21-24H2,1-2H3/t25-,28-,36+/m0/s1
InChIKeyINACHKUVPJOWEM-XPUOUFJMSA-N
MW626.80 g/mol
LogP4.80
Rot. Bonds7

About (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

(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 (PubChem CID 168850347) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168850347
Molecular FormulaC36H46N6O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Name(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
SMILESC[C@H](Oc1cc(N2CCN(Cc3ccccc3)C3(COC3)C2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C36H46N6O4/c1-25(28-13-9-17-40(28)2)45-31-20-30(41-18-19-42(35(22-41)23-44-24-35)21-26-10-4-3-5-11-26)37-34(38-31)32-27-12-8-16-36(33(27)39-46-32)15-7-6-14-29(36)43/h3-5,10-11,20,25,28H,6-9,12-19,21-24H2,1-2H3/t25-,28-,36+/m0/s1
InChIKeyINACHKUVPJOWEM-XPUOUFJMSA-N
XLogP4.80
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1cc(N2CCN(Cc3ccccc3)C3(COC3)C2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (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?
The InChIKey is INACHKUVPJOWEM-XPUOUFJMSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-25(28-13-9-17-40(28)2)45-31-20-30(41-18-19-42(35(22-41)23-44-24-35)21-26-10-4-3-5-11-26)37-34(38-31)32-27-12-8-16-36(33(27)39-46-32)15-7-6-14-29(36)43/h3-5,10-11,20,25,28H,6-9,12-19,21-24H2,1-2H3/t25-,28-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.80 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168850347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).