N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide

C21H23N5O2 — CID 126842482

IUPACN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(-c3ncccn3)c3ccccc13)C2
InChIInChI=1S/C21H23N5O2/c1-25-15-9-14(10-16(25)13-28-12-15)24-20(27)18-11-26(21-22-7-4-8-23-21)19-6-3-2-5-17(18)19/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,24,27)
InChIKeyVKQOQAOFJWIUGY-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.01
Rot. Bonds3

About N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide

N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 126842482) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide
PubChem CID126842482
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(-c3ncccn3)c3ccccc13)C2
InChIInChI=1S/C21H23N5O2/c1-25-15-9-14(10-16(25)13-28-12-15)24-20(27)18-11-26(21-22-7-4-8-23-21)19-6-3-2-5-17(18)19/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,24,27)
InChIKeyVKQOQAOFJWIUGY-UHFFFAOYSA-N
XLogP2.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide?
The IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide (CID 126842482) is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide?
The canonical SMILES for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(-c3ncccn3)c3ccccc13)C2.
What is the InChIKey of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide?
The InChIKey is VKQOQAOFJWIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-15-9-14(10-16(25)13-28-12-15)24-20(27)18-11-26(21-22-7-4-8-23-21)19-6-3-2-5-17(18)19/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,24,27).
What are the key properties of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide?
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 126842482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).