(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C25H31N3O2 — CID 98133189

IUPAC(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c(C(C)C)[nH]c3ncccc23)cc1
InChIInChI=1S/C25H31N3O2/c1-16(2)23-22(21-5-4-12-26-24(21)27-23)15-28-18-8-9-19(28)14-25(29,13-18)17-6-10-20(30-3)11-7-17/h4-7,10-12,16,18-19,29H,8-9,13-15H2,1-3H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyJORVYSRPPYSVKV-RTBURBONSA-N
MW405.54 g/mol
LogP4.71
Rot. Bonds5

About (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98133189) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98133189
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c(C(C)C)[nH]c3ncccc23)cc1
InChIInChI=1S/C25H31N3O2/c1-16(2)23-22(21-5-4-12-26-24(21)27-23)15-28-18-8-9-19(28)14-25(29,13-18)17-6-10-20(30-3)11-7-17/h4-7,10-12,16,18-19,29H,8-9,13-15H2,1-3H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyJORVYSRPPYSVKV-RTBURBONSA-N
XLogP4.71
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1S,5S)-3-(4-methylphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98133184
8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110233943
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
1-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
CID 95857721
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 95853365
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966019
(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499488
(1S)-N-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylethanamine
CID 95853021
(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499322
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955171
8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673665
(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137280

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98133189) is (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c(C(C)C)[nH]c3ncccc23)cc1.
What is the InChIKey of (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is JORVYSRPPYSVKV-RTBURBONSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16(2)23-22(21-5-4-12-26-24(21)27-23)15-28-18-8-9-19(28)14-25(29,13-18)17-6-10-20(30-3)11-7-17/h4-7,10-12,16,18-19,29H,8-9,13-15H2,1-3H3,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 405.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98133189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).