(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C22H28N4O3 — CID 168910245

IUPAC(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C22H28N4O3/c1-26-13-5-6-15(26)14-28-21-23-12-9-17(24-21)19-16-7-4-11-22(20(16)25-29-19)10-3-2-8-18(22)27/h9,12,15H,2-8,10-11,13-14H2,1H3/t15-,22+/m0/s1
InChIKeyAYJQKQLLPDUEDM-OYHNWAKOSA-N
MW396.49 g/mol
LogP3.32
Rot. Bonds4

About (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168910245) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168910245
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C22H28N4O3/c1-26-13-5-6-15(26)14-28-21-23-12-9-17(24-21)19-16-7-4-11-22(20(16)25-29-19)10-3-2-8-18(22)27/h9,12,15H,2-8,10-11,13-14H2,1H3/t15-,22+/m0/s1
InChIKeyAYJQKQLLPDUEDM-OYHNWAKOSA-N
XLogP3.32
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-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-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168910245) is (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is CN1CCC[C@H]1COc1nccc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is AYJQKQLLPDUEDM-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-26-13-5-6-15(26)14-28-21-23-12-9-17(24-21)19-16-7-4-11-22(20(16)25-29-19)10-3-2-8-18(22)27/h9,12,15H,2-8,10-11,13-14H2,1H3/t15-,22+/m0/s1.
What are the key properties of (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 396.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168910245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).