1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine

C24H33N5O — CID 178157126

IUPAC1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine
SMILESC=C/C(=C\C)c1nn(-c2ccc(N3CCC(N(C)C4COC4)CC3)cn2)cc1CC
InChIInChI=1S/C24H33N5O/c1-5-18(6-2)24-19(7-3)15-29(26-24)23-9-8-21(14-25-23)28-12-10-20(11-13-28)27(4)22-16-30-17-22/h5-6,8-9,14-15,20,22H,1,7,10-13,16-17H2,2-4H3/b18-6+
InChIKeyQKPJQBZNRKYMTJ-NGYBGAFCSA-N
MW407.56 g/mol
LogP3.72
Rot. Bonds7

About 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine

1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine (PubChem CID 178157126) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine
PubChem CID178157126
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine
SMILESC=C/C(=C\C)c1nn(-c2ccc(N3CCC(N(C)C4COC4)CC3)cn2)cc1CC
InChIInChI=1S/C24H33N5O/c1-5-18(6-2)24-19(7-3)15-29(26-24)23-9-8-21(14-25-23)28-12-10-20(11-13-28)27(4)22-16-30-17-22/h5-6,8-9,14-15,20,22H,1,7,10-13,16-17H2,2-4H3/b18-6+
InChIKeyQKPJQBZNRKYMTJ-NGYBGAFCSA-N
XLogP3.72
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorocyclobutyl)-N-methyl-1-[6-(4-methyl-3-prop-1-en-2-ylpyrazol-1-yl)-3-pyridinyl]piperidin-4-amine
CID 178157089
1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178156800
5-(4-ethylpiperidin-1-yl)-N,N-dimethylpyridin-2-amine
CID 126717118
5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
CID 115488587
1-(5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 58386073
[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate
CID 135286428
2-amino-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]acetamide;trihydrochloride
CID 119903679
N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
CID 46188778
1-[6-[(1R)-1-aminopropyl]-3-pyridinyl]piperidin-4-ol
CID 103936925
N,N-dimethyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-amine
CID 153422507
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-(6-fluoroindol-1-yl)acetamide
CID 166239841
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 104638980

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine?
The IUPAC name of 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine (CID 178157126) is 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine.
What is the SMILES notation for 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine?
The canonical SMILES for 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine is C=C/C(=C\C)c1nn(-c2ccc(N3CCC(N(C)C4COC4)CC3)cn2)cc1CC.
What is the InChIKey of 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine?
The InChIKey is QKPJQBZNRKYMTJ-NGYBGAFCSA-N. The full InChI is InChI=1S/C24H33N5O/c1-5-18(6-2)24-19(7-3)15-29(26-24)23-9-8-21(14-25-23)28-12-10-20(11-13-28)27(4)22-16-30-17-22/h5-6,8-9,14-15,20,22H,1,7,10-13,16-17H2,2-4H3/b18-6+.
What are the key properties of 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine?
1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine has a molecular weight of 407.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-ethyl-3-[(3E)-penta-1,3-dien-3-yl]pyrazol-1-yl]-3-pyridinyl]-N-methyl-N-(oxetan-3-yl)piperidin-4-amine is sourced from PubChem (CID 178157126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).