N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C22H31ClN4O2 — CID 11247115

IUPACN-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccc(C(=O)N2CC[C@@H](NC(=O)N3CC4(C)CC3CC(C)(C)C4)C2)c(Cl)n1
InChIInChI=1S/C22H31ClN4O2/c1-14-5-6-17(18(23)24-14)19(28)26-8-7-15(11-26)25-20(29)27-13-22(4)10-16(27)9-21(2,3)12-22/h5-6,15-16H,7-13H2,1-4H3,(H,25,29)/t15-,16?,22?/m1/s1
InChIKeyDDKBUMOJDLCMLY-HOKUHMFPSA-N
MW418.97 g/mol
LogP3.87
Rot. Bonds2

About N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 11247115) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID11247115
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccc(C(=O)N2CC[C@@H](NC(=O)N3CC4(C)CC3CC(C)(C)C4)C2)c(Cl)n1
InChIInChI=1S/C22H31ClN4O2/c1-14-5-6-17(18(23)24-14)19(28)26-8-7-15(11-26)25-20(29)27-13-22(4)10-16(27)9-21(2,3)12-22/h5-6,15-16H,7-13H2,1-4H3,(H,25,29)/t15-,16?,22?/m1/s1
InChIKeyDDKBUMOJDLCMLY-HOKUHMFPSA-N
XLogP3.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutyl-3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11486254
1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72980192
3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea
CID 11485879
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
1,3,3-trimethyl-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108876948
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
[6-(cyclopropylamino)-3-pyridinyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 84570943
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(2-chloro-6-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 172646099
(2-chloro-6-methyl-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 143724817
(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 6957892
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 11247115) is N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is Cc1ccc(C(=O)N2CC[C@@H](NC(=O)N3CC4(C)CC3CC(C)(C)C4)C2)c(Cl)n1.
What is the InChIKey of N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is DDKBUMOJDLCMLY-HOKUHMFPSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-14-5-6-17(18(23)24-14)19(28)26-8-7-15(11-26)25-20(29)27-13-22(4)10-16(27)9-21(2,3)12-22/h5-6,15-16H,7-13H2,1-4H3,(H,25,29)/t15-,16?,22?/m1/s1.
What are the key properties of N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 11247115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).