(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C21H32N4O2 — CID 72859733

IUPAC(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)cc1
InChIInChI=1S/C21H32N4O2/c1-15(2)17-6-8-18(9-7-17)22-21(27)25-12-16-5-10-19(25)13-24(11-16)14-20(26)23(3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,22,27)/t16-,19+/m0/s1
InChIKeyCEGPUTVZYRFHRN-QFBILLFUSA-N
MW372.51 g/mol
LogP2.83
Rot. Bonds4

About (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72859733) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72859733
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)cc1
InChIInChI=1S/C21H32N4O2/c1-15(2)17-6-8-18(9-7-17)22-21(27)25-12-16-5-10-19(25)13-24(11-16)14-20(26)23(3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,22,27)/t16-,19+/m0/s1
InChIKeyCEGPUTVZYRFHRN-QFBILLFUSA-N
XLogP2.83
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133114022
(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
CID 133114524
2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 72847592
N,N-dimethyl-2-[(1S,5R)-6-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72914987
N,N-dimethyl-2-[(1R,5S)-6-(tetrazolo[1,5-a]pyridine-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133123994
(3R)-3-hydroxy-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 111430995
2-[acetyl(cyclopropyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 113158405
2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64618096
(3R)-1-N,1-N-dimethyl-3-N-(4-propan-2-ylphenyl)piperidine-1,3-dicarboxamide
CID 94161545
N,N-dimethyl-2-[(1R,5S)-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133109768
(1R,5S)-7-[2-(dimethylamino)-2-oxoethyl]-8-oxo-N-phenyl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118252
2-(4-hydroxypiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39902284

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72859733) is (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CC(C)c1ccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)cc1.
What is the InChIKey of (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is CEGPUTVZYRFHRN-QFBILLFUSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)17-6-8-18(9-7-17)22-21(27)25-12-16-5-10-19(25)13-24(11-16)14-20(26)23(3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,22,27)/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72859733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).