4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine

C22H36N4O — CID 163703903

IUPAC4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine
SMILESCO[C@H]1C[C@H](C2N=CCCC2C)N(CCCCN)[C@H](c2ncccc2C)C1
InChIInChI=1S/C22H36N4O/c1-16-8-6-11-24-21(16)19-14-18(27-3)15-20(26(19)13-5-4-10-23)22-17(2)9-7-12-25-22/h6,8,11-12,17-20,22H,4-5,7,9-10,13-15,23H2,1-3H3/t17?,18-,19+,20-,22?/m1/s1
InChIKeyKDJVKWQHVUMFMS-ULGBUEHHSA-N
MW372.56 g/mol
LogP3.52
Rot. Bonds7

About 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine

4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine (PubChem CID 163703903) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine
PubChem CID163703903
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine
SMILESCO[C@H]1C[C@H](C2N=CCCC2C)N(CCCCN)[C@H](c2ncccc2C)C1
InChIInChI=1S/C22H36N4O/c1-16-8-6-11-24-21(16)19-14-18(27-3)15-20(26(19)13-5-4-10-23)22-17(2)9-7-12-25-22/h6,8,11-12,17-20,22H,4-5,7,9-10,13-15,23H2,1-3H3/t17?,18-,19+,20-,22?/m1/s1
InChIKeyKDJVKWQHVUMFMS-ULGBUEHHSA-N
XLogP3.52
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]propan-1-ol
CID 170281779
2,6-bis(3-methyl-2-pyridinyl)piperidin-1-amine
CID 67421572
N-[4-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]butyl]acetamide
CID 11303546
2-[(2R,4S,6S)-4-methoxy-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[1,2-a]pyridine
CID 146555164
tert-butyl N-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]carbamate
CID 169204008
tert-butyl (2S,6R)-2-[3-methyl-5-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 146556157
5-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]pentan-1-amine
CID 115981865
4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 62254406
3-[2-[1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propanamide
CID 155453338
ethyl 6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine-2-carboxylate
CID 162531820
1-[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102539024
tert-butyl N-[[1-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]ethenylamino]methyl]carbamate
CID 155453348

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine?
The IUPAC name of 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine (CID 163703903) is 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine?
The canonical SMILES for 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine is CO[C@H]1C[C@H](C2N=CCCC2C)N(CCCCN)[C@H](c2ncccc2C)C1.
What is the InChIKey of 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine?
The InChIKey is KDJVKWQHVUMFMS-ULGBUEHHSA-N. The full InChI is InChI=1S/C22H36N4O/c1-16-8-6-11-24-21(16)19-14-18(27-3)15-20(26(19)13-5-4-10-23)22-17(2)9-7-12-25-22/h6,8,11-12,17-20,22H,4-5,7,9-10,13-15,23H2,1-3H3/t17?,18-,19+,20-,22?/m1/s1.
What are the key properties of 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine?
4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine has a molecular weight of 372.56 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S,6R)-4-methoxy-2-(3-methyl-2-pyridinyl)-6-(3-methyl-2,3,4,5-tetrahydropyridin-2-yl)piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 163703903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).