(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C24H29N5O3 — CID 98132312

IUPAC(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2-n2cccn2)C3)c(OC)n1
InChIInChI=1S/C24H29N5O3/c1-31-22-20(13-25-23(27-22)32-2)24(30)18-8-5-9-19(24)16-28(15-18)14-17-7-3-4-10-21(17)29-12-6-11-26-29/h3-4,6-7,10-13,18-19,30H,5,8-9,14-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyOVHOSNHUEIHXQL-OALUTQOASA-N
MW435.53 g/mol
LogP2.80
Rot. Bonds6

About (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98132312) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98132312
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2-n2cccn2)C3)c(OC)n1
InChIInChI=1S/C24H29N5O3/c1-31-22-20(13-25-23(27-22)32-2)24(30)18-8-5-9-19(24)16-28(15-18)14-17-7-3-4-10-21(17)29-12-6-11-26-29/h3-4,6-7,10-13,18-19,30H,5,8-9,14-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyOVHOSNHUEIHXQL-OALUTQOASA-N
XLogP2.80
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132311
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956032
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132308
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064187
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064186
9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216520
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064182
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 46953561
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98132312) is (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is COc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2-n2cccn2)C3)c(OC)n1.
What is the InChIKey of (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is OVHOSNHUEIHXQL-OALUTQOASA-N. The full InChI is InChI=1S/C24H29N5O3/c1-31-22-20(13-25-23(27-22)32-2)24(30)18-8-5-9-19(24)16-28(15-18)14-17-7-3-4-10-21(17)29-12-6-11-26-29/h3-4,6-7,10-13,18-19,30H,5,8-9,14-16H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 435.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98132312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).