(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C30H42N6O3 — CID 168850546

IUPAC(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCNC3(CCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H42N6O3/c1-20(22-9-6-16-35(22)2)38-25-18-24(36-17-15-31-29(19-36)11-7-12-29)32-28(33-25)26-21-8-5-14-30(27(21)39-34-26)13-4-3-10-23(30)37/h18,20,22,31H,3-17,19H2,1-2H3/t20-,22-,30+/m0/s1
InChIKeyWWNJDRQSJXBDPE-LPYGGDLBSA-N
MW534.71 g/mol
LogP4.04
Rot. Bonds5

About (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850546) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850546
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCNC3(CCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H42N6O3/c1-20(22-9-6-16-35(22)2)38-25-18-24(36-17-15-31-29(19-36)11-7-12-29)32-28(33-25)26-21-8-5-14-30(27(21)39-34-26)13-4-3-10-23(30)37/h18,20,22,31H,3-17,19H2,1-2H3/t20-,22-,30+/m0/s1
InChIKeyWWNJDRQSJXBDPE-LPYGGDLBSA-N
XLogP4.04
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-(5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850546) is (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(N2CCNC3(CCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is WWNJDRQSJXBDPE-LPYGGDLBSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-20(22-9-6-16-35(22)2)38-25-18-24(36-17-15-31-29(19-36)11-7-12-29)32-28(33-25)26-21-8-5-14-30(27(21)39-34-26)13-4-3-10-23(30)37/h18,20,22,31H,3-17,19H2,1-2H3/t20-,22-,30+/m0/s1.
What are the key properties of (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 534.71 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-(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-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).