(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

C21H28N4O — CID 98063996

IUPAC(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)c1ncc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cn1
InChIInChI=1S/C21H28N4O/c1-15(2)20-23-10-16(11-24-20)12-25-13-17-6-5-7-18(14-25)21(17,26)19-8-3-4-9-22-19/h3-4,8-11,15,17-18,26H,5-7,12-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRVPAQJATZNVKQQ-ROUUACIJSA-N
MW352.48 g/mol
LogP3.11
Rot. Bonds4

About (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98063996) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98063996
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)c1ncc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cn1
InChIInChI=1S/C21H28N4O/c1-15(2)20-23-10-16(11-24-20)12-25-13-17-6-5-7-18(14-25)21(17,26)19-8-3-4-9-22-19/h3-4,8-11,15,17-18,26H,5-7,12-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRVPAQJATZNVKQQ-ROUUACIJSA-N
XLogP3.11
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064033
3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
1-[4-[[(1R,5R)-9-hydroxy-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]pyrrolidin-2-one
CID 98063999
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216450
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 92589967

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98063996) is (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is CC(C)c1ncc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ccccn2)cn1.
What is the InChIKey of (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is RVPAQJATZNVKQQ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15(2)20-23-10-16(11-24-20)12-25-13-17-6-5-7-18(14-25)21(17,26)19-8-3-4-9-22-19/h3-4,8-11,15,17-18,26H,5-7,12-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 352.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).