4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

C22H32N4O2 — CID 171156627

IUPAC4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(C(=O)N2CC3CN[C@H](CCCC(=O)N4CCCC4)C(C3)C2)cn1
InChIInChI=1S/C22H32N4O2/c1-16-7-8-18(13-23-16)22(28)26-14-17-11-19(15-26)20(24-12-17)5-4-6-21(27)25-9-2-3-10-25/h7-8,13,17,19-20,24H,2-6,9-12,14-15H2,1H3/t17?,19?,20-/m1/s1
InChIKeyMGRNTKMDGVRIME-LYBXBRPPSA-N
MW384.52 g/mol
LogP2.23
Rot. Bonds5

About 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171156627) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171156627
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(C(=O)N2CC3CN[C@H](CCCC(=O)N4CCCC4)C(C3)C2)cn1
InChIInChI=1S/C22H32N4O2/c1-16-7-8-18(13-23-16)22(28)26-14-17-11-19(15-26)20(24-12-17)5-4-6-21(27)25-9-2-3-10-25/h7-8,13,17,19-20,24H,2-6,9-12,14-15H2,1H3/t17?,19?,20-/m1/s1
InChIKeyMGRNTKMDGVRIME-LYBXBRPPSA-N
XLogP2.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171156500
4-[7-(2,6-dimethoxypyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171320382
4-[(2R)-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 171156406
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 51082370
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
(3-aminoazetidin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 63753826
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
(6-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999664
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195324
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 171156627) is 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is Cc1ccc(C(=O)N2CC3CN[C@H](CCCC(=O)N4CCCC4)C(C3)C2)cn1.
What is the InChIKey of 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is MGRNTKMDGVRIME-LYBXBRPPSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-16-7-8-18(13-23-16)22(28)26-14-17-11-19(15-26)20(24-12-17)5-4-6-21(27)25-9-2-3-10-25/h7-8,13,17,19-20,24H,2-6,9-12,14-15H2,1H3/t17?,19?,20-/m1/s1.
What are the key properties of 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 384.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-(6-methylpyridine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171156627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).