(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide

C31H34N4O2 — CID 159991938

IUPAC(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2n1)c1ccccc1
InChIInChI=1S/C31H34N4O2/c1-4-26(23-12-8-7-9-13-23)31(28-20-19-27-29(33-28)22-32-34-27)24-15-17-25(18-16-24)37-21-11-6-5-10-14-30(36)35(2)3/h7-10,12-20,22H,4-6,11,21H2,1-3H3,(H,32,34)/b14-10+,31-26+
InChIKeyOHBDPAWOOCQRCO-CINPURKFSA-N
MW494.64 g/mol
LogP6.52
Rot. Bonds11

About (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide

(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide (PubChem CID 159991938) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide
PubChem CID159991938
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2n1)c1ccccc1
InChIInChI=1S/C31H34N4O2/c1-4-26(23-12-8-7-9-13-23)31(28-20-19-27-29(33-28)22-32-34-27)24-15-17-25(18-16-24)37-21-11-6-5-10-14-30(36)35(2)3/h7-10,12-20,22H,4-6,11,21H2,1-3H3,(H,32,34)/b14-10+,31-26+
InChIKeyOHBDPAWOOCQRCO-CINPURKFSA-N
XLogP6.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
CID 158067412
(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
CID 158379723
(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide
CID 158658674
(E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide
CID 162121902
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686822
(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199754
(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
CID 163589771
2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide
CID 175930437
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide (CID 159991938) is (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2n1)c1ccccc1.
What is the InChIKey of (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide?
The InChIKey is OHBDPAWOOCQRCO-CINPURKFSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-4-26(23-12-8-7-9-13-23)31(28-20-19-27-29(33-28)22-32-34-27)24-15-17-25(18-16-24)37-21-11-6-5-10-14-30(36)35(2)3/h7-10,12-20,22H,4-6,11,21H2,1-3H3,(H,32,34)/b14-10+,31-26+.
What are the key properties of (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide?
(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide is sourced from PubChem (CID 159991938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).