3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one

C20H29N3O2 — CID 95194229

IUPAC3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
SMILESCC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)nc2)C1
InChIInChI=1S/C20H29N3O2/c1-15(2)12-18(24)17-6-5-11-23(14-17)20(25)16-7-8-19(21-13-16)22-9-3-4-10-22/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyJYFSQBAMYRVFKN-KRWDZBQOSA-N
MW343.47 g/mol
LogP3.15
Rot. Bonds5

About 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one

3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one (PubChem CID 95194229) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
PubChem CID95194229
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
SMILESCC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)nc2)C1
InChIInChI=1S/C20H29N3O2/c1-15(2)12-18(24)17-6-5-11-23(14-17)20(25)16-7-8-19(21-13-16)22-9-3-4-10-22/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyJYFSQBAMYRVFKN-KRWDZBQOSA-N
XLogP3.15
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one with MolForge

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Related Compounds

3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
CID 95206981
1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95211661
1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95229059
1-[(3S)-1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95204540
1-[(3R)-1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95204539
1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56744128
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636
1-[1-[6-(2-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56738190
1-[(3S)-1-[6-(dicyclopropylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95215289
1-[(3R)-1-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95208350
1-[(3R)-1-[6-[4-(aminomethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95486329
1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56751009

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one (CID 95194229) is 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)nc2)C1.
What is the InChIKey of 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one?
The InChIKey is JYFSQBAMYRVFKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(2)12-18(24)17-6-5-11-23(14-17)20(25)16-7-8-19(21-13-16)22-9-3-4-10-22/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one?
3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one has a molecular weight of 343.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one is sourced from PubChem (CID 95194229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).