N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C22H27N3O4 — CID 1446912

IUPACN-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2[C@@H]3CC[C@H]2CC(O)(c2cccnc2)C3)cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-19-8-5-16(10-20(19)29-2)24-21(26)14-25-17-6-7-18(25)12-22(27,11-17)15-4-3-9-23-13-15/h3-5,8-10,13,17-18,27H,6-7,11-12,14H2,1-2H3,(H,24,26)/t17-,18+,22?
InChIKeyVIUAZJWVKDSLOX-VSOVRNOCSA-N
MW397.48 g/mol
LogP2.55
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 1446912) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID1446912
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2[C@@H]3CC[C@H]2CC(O)(c2cccnc2)C3)cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-19-8-5-16(10-20(19)29-2)24-21(26)14-25-17-6-7-18(25)12-22(27,11-17)15-4-3-9-23-13-15/h3-5,8-10,13,17-18,27H,6-7,11-12,14H2,1-2H3,(H,24,26)/t17-,18+,22?
InChIKeyVIUAZJWVKDSLOX-VSOVRNOCSA-N
XLogP2.55
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 1446912) is N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide is COc1ccc(NC(=O)CN2[C@@H]3CC[C@H]2CC(O)(c2cccnc2)C3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is VIUAZJWVKDSLOX-VSOVRNOCSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-19-8-5-16(10-20(19)29-2)24-21(26)14-25-17-6-7-18(25)12-22(27,11-17)15-4-3-9-23-13-15/h3-5,8-10,13,17-18,27H,6-7,11-12,14H2,1-2H3,(H,24,26)/t17-,18+,22?.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 1446912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).