(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one

C21H26N4O2 — CID 163311348

IUPAC(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(-c2ncc(CN3CC[C@H](O)[C@@]4(CCCNC4=O)C3)cn2)c1
InChIInChI=1S/C21H26N4O2/c1-15-4-2-5-17(10-15)19-23-11-16(12-24-19)13-25-9-6-18(26)21(14-25)7-3-8-22-20(21)27/h2,4-5,10-12,18,26H,3,6-9,13-14H2,1H3,(H,22,27)/t18-,21+/m0/s1
InChIKeyXMSBYDRNMNCGKF-GHTZIAJQSA-N
MW366.47 g/mol
LogP1.92
Rot. Bonds3

About (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one

(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 163311348) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID163311348
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(-c2ncc(CN3CC[C@H](O)[C@@]4(CCCNC4=O)C3)cn2)c1
InChIInChI=1S/C21H26N4O2/c1-15-4-2-5-17(10-15)19-23-11-16(12-24-19)13-25-9-6-18(26)21(14-25)7-3-8-22-20(21)27/h2,4-5,10-12,18,26H,3,6-9,13-14H2,1H3,(H,22,27)/t18-,21+/m0/s1
InChIKeyXMSBYDRNMNCGKF-GHTZIAJQSA-N
XLogP1.92
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,11S)-11-hydroxy-8-[(2-naphthalen-1-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163311751
(6R,11S)-8-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 163314770
(6R,11S)-11-hydroxy-8-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164693173
(6R,11S)-11-hydroxy-8-[(6-methylquinolin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165423962
[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56915918
(6R,11S)-8-[(2,3-difluoro-4-methylphenyl)methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164698502
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 99939084
1-[1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 74239581
(6R,11S)-8-[(6-chloroquinolin-2-yl)methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 163312908
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853
(6R,11S)-11-hydroxy-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164694482

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one (CID 163311348) is (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one is Cc1cccc(-c2ncc(CN3CC[C@H](O)[C@@]4(CCCNC4=O)C3)cn2)c1.
What is the InChIKey of (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is XMSBYDRNMNCGKF-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-4-2-5-17(10-15)19-23-11-16(12-24-19)13-25-9-6-18(26)21(14-25)7-3-8-22-20(21)27/h2,4-5,10-12,18,26H,3,6-9,13-14H2,1H3,(H,22,27)/t18-,21+/m0/s1.
What are the key properties of (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one?
(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 366.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 163311348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).