4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine

C31H34N4O — CID 166156015

IUPAC4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine
SMILESC=C/C(=C\C=C/C(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1
InChIInChI=1S/C31H34N4O/c1-5-24(10-6-8-22(2)3)26-19-27-29(20-26)32-31(21-30(27)34-14-16-36-17-15-34)35-13-12-28(33-35)25-11-7-9-23(4)18-25/h5-13,18,20-22H,1,14-17,19H2,2-4H3/b8-6-,24-10+
InChIKeyFTCNARFJCNZMLZ-QZLXPNTESA-N
MW478.64 g/mol
LogP6.34
Rot. Bonds7

About 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine

4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine (PubChem CID 166156015) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine
PubChem CID166156015
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine
SMILESC=C/C(=C\C=C/C(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1
InChIInChI=1S/C31H34N4O/c1-5-24(10-6-8-22(2)3)26-19-27-29(20-26)32-31(21-30(27)34-14-16-36-17-15-34)35-13-12-28(33-35)25-11-7-9-23(4)18-25/h5-13,18,20-22H,1,14-17,19H2,2-4H3/b8-6-,24-10+
InChIKeyFTCNARFJCNZMLZ-QZLXPNTESA-N
XLogP6.34
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-propyl-5H-cyclopenta[b]pyridin-4-yl]morpholine
CID 167250067
[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol
CID 166156112
2-[3-(3-methylphenyl)pyrazol-1-yl]-4-piperazin-1-yl-5H-cyclopenta[b]pyridine-6-carbaldehyde
CID 166156233
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 172568284
CID 166156254
CID 166156254
N-[(1R)-2-methyl-1-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-2-yl]propyl]acetamide
CID 172568525
4-[2-(chloromethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 169032485
2-[(E)-3,4-dimethoxybut-1-enyl]-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
CID 166156041
3-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl]cyclopent-2-en-1-one
CID 166156101
4-[4-[3-(3-methylphenyl)pyrazol-1-yl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-6-yl]morpholine
CID 172568696
2-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propane-1,2-diol
CID 170269025
N,N-dimethyl-1-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperidin-4-amine
CID 169032630

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine?
The IUPAC name of 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine (CID 166156015) is 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine?
The canonical SMILES for 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine is C=C/C(=C\C=C/C(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1.
What is the InChIKey of 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine?
The InChIKey is FTCNARFJCNZMLZ-QZLXPNTESA-N. The full InChI is InChI=1S/C31H34N4O/c1-5-24(10-6-8-22(2)3)26-19-27-29(20-26)32-31(21-30(27)34-14-16-36-17-15-34)35-13-12-28(33-35)25-11-7-9-23(4)18-25/h5-13,18,20-22H,1,14-17,19H2,2-4H3/b8-6-,24-10+.
What are the key properties of 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine?
4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine has a molecular weight of 478.64 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine is sourced from PubChem (CID 166156015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).