(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C21H30N6O2 — CID 98064278

IUPAC(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCn1ccnc1C1(O)[C@@H]2CCC[C@@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2
InChIInChI=1S/C21H30N6O2/c1-25-6-5-22-19(25)21(28)17-3-2-4-18(21)15-26(14-17)13-16-11-23-20(24-12-16)27-7-9-29-10-8-27/h5-6,11-12,17-18,28H,2-4,7-10,13-15H2,1H3/t17-,18-/m1/s1
InChIKeyQUDZLZVENVDJIM-QZTJIDSGSA-N
MW398.51 g/mol
LogP1.17
Rot. Bonds4

About (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064278) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064278
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCn1ccnc1C1(O)[C@@H]2CCC[C@@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2
InChIInChI=1S/C21H30N6O2/c1-25-6-5-22-19(25)21(28)17-3-2-4-18(21)15-26(14-17)13-16-11-23-20(24-12-16)27-7-9-29-10-8-27/h5-6,11-12,17-18,28H,2-4,7-10,13-15H2,1H3/t17-,18-/m1/s1
InChIKeyQUDZLZVENVDJIM-QZTJIDSGSA-N
XLogP1.17
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064363
9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967613
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216594
3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967614
[(3aS,7aR)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811465
(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
CID 135089852
(3R)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-ol
CID 92567647
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064384
[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 166600805

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064278) is (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is Cn1ccnc1C1(O)[C@@H]2CCC[C@@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2.
What is the InChIKey of (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is QUDZLZVENVDJIM-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-25-6-5-22-19(25)21(28)17-3-2-4-18(21)15-26(14-17)13-16-11-23-20(24-12-16)27-7-9-29-10-8-27/h5-6,11-12,17-18,28H,2-4,7-10,13-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 398.51 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).