4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide

C21H30ClN3O3 — CID 171156517

IUPAC4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CC2CN[C@H](CCCC(=O)N(C)C)C(C2)C1
InChIInChI=1S/C21H30ClN3O3/c1-24(2)20(26)6-4-5-18-15-9-14(11-23-18)12-25(13-15)21(27)17-8-7-16(22)10-19(17)28-3/h7-8,10,14-15,18,23H,4-6,9,11-13H2,1-3H3/t14?,15?,18-/m1/s1
InChIKeyJUGANSLLSAOYMJ-JTTJXQCZSA-N
MW407.94 g/mol
LogP2.66
Rot. Bonds6

About 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide

4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide (PubChem CID 171156517) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide
PubChem CID171156517
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CC2CN[C@H](CCCC(=O)N(C)C)C(C2)C1
InChIInChI=1S/C21H30ClN3O3/c1-24(2)20(26)6-4-5-18-15-9-14(11-23-18)12-25(13-15)21(27)17-8-7-16(22)10-19(17)28-3/h7-8,10,14-15,18,23H,4-6,9,11-13H2,1-3H3/t14?,15?,18-/m1/s1
InChIKeyJUGANSLLSAOYMJ-JTTJXQCZSA-N
XLogP2.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide (CID 171156517) is 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide is COc1cc(Cl)ccc1C(=O)N1CC2CN[C@H](CCCC(=O)N(C)C)C(C2)C1.
What is the InChIKey of 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide?
The InChIKey is JUGANSLLSAOYMJ-JTTJXQCZSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-24(2)20(26)6-4-5-18-15-9-14(11-23-18)12-25(13-15)21(27)17-8-7-16(22)10-19(17)28-3/h7-8,10,14-15,18,23H,4-6,9,11-13H2,1-3H3/t14?,15?,18-/m1/s1.
What are the key properties of 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide?
4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide has a molecular weight of 407.94 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-(4-chloro-2-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 171156517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).