6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide

C21H29ClN2O2 — CID 19418964

IUPAC6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)CC3)C2
InChIInChI=1S/C21H29ClN2O2/c1-21(2)8-7-13-9-14(22)10-18(19(13)26-21)20(25)23-15-11-16-5-4-6-17(12-15)24(16)3/h9-10,15-17H,4-8,11-12H2,1-3H3,(H,23,25)
InChIKeyKQPJZWXOZGLCKP-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.19
Rot. Bonds2

About 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide

6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide (PubChem CID 19418964) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide.

Molecular Properties

Compound Name6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide
PubChem CID19418964
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)CC3)C2
InChIInChI=1S/C21H29ClN2O2/c1-21(2)8-7-13-9-14(22)10-18(19(13)26-21)20(25)23-15-11-16-5-4-6-17(12-15)24(16)3/h9-10,15-17H,4-8,11-12H2,1-3H3,(H,23,25)
InChIKeyKQPJZWXOZGLCKP-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide?
The IUPAC name of 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide (CID 19418964) is 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide.
What is the SMILES notation for 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide?
The canonical SMILES for 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide is CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)CC3)C2.
What is the InChIKey of 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide?
The InChIKey is KQPJZWXOZGLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-21(2)8-7-13-9-14(22)10-18(19(13)26-21)20(25)23-15-11-16-5-4-6-17(12-15)24(16)3/h9-10,15-17H,4-8,11-12H2,1-3H3,(H,23,25).
What are the key properties of 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide?
6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide has a molecular weight of 376.93 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dihydrochromene-8-carboxamide is sourced from PubChem (CID 19418964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).