(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide

C33H33N7O6 — CID 156717852

IUPAC(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide
SMILESCN1CCN(C(=O)CCCc2cn(-c3ccccc3)c(NC(=O)c3ccc4c(-c5cnn(C)c5)c3OC(=O)/C=C\C(=O)O4)n2)CC1
InChIInChI=1S/C33H33N7O6/c1-37-15-17-39(18-16-37)27(41)10-6-7-23-21-40(24-8-4-3-5-9-24)33(35-23)36-32(44)25-11-12-26-30(22-19-34-38(2)20-22)31(25)46-29(43)14-13-28(42)45-26/h3-5,8-9,11-14,19-21H,6-7,10,15-18H2,1-2H3,(H,35,36,44)/b14-13-
InChIKeyNNPOMBZNGZUCNJ-YPKPFQOOSA-N
MW623.67 g/mol
LogP3.00
Rot. Bonds8

About (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide

(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide (PubChem CID 156717852) has the molecular formula C33H33N7O6 and a molecular weight of 623.67 g/mol. Its IUPAC name is (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide.

Molecular Properties

Compound Name(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide
PubChem CID156717852
Molecular FormulaC33H33N7O6
Molecular Weight623.67 g/mol
Exact Mass623.25
IUPAC Name(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide
SMILESCN1CCN(C(=O)CCCc2cn(-c3ccccc3)c(NC(=O)c3ccc4c(-c5cnn(C)c5)c3OC(=O)/C=C\C(=O)O4)n2)CC1
InChIInChI=1S/C33H33N7O6/c1-37-15-17-39(18-16-37)27(41)10-6-7-23-21-40(24-8-4-3-5-9-24)33(35-23)36-32(44)25-11-12-26-30(22-19-34-38(2)20-22)31(25)46-29(43)14-13-28(42)45-26/h3-5,8-9,11-14,19-21H,6-7,10,15-18H2,1-2H3,(H,35,36,44)/b14-13-
InChIKeyNNPOMBZNGZUCNJ-YPKPFQOOSA-N
XLogP3.00
TPSA140.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide with MolForge

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Related Compounds

(4E)-N-[4-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide
CID 156717883
N-[4-(7-hydroxy-4-oxoheptyl)-1-phenylimidazol-2-yl]-3-(1-methylpyrazol-4-yl)benzamide
CID 167602229
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid
CID 156717882
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
3-(N-methylanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017255
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]naphthalene-1-carboxamide
CID 154576814
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 59559602

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide?
The IUPAC name of (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide (CID 156717852) is (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide.
What is the SMILES notation for (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide?
The canonical SMILES for (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide is CN1CCN(C(=O)CCCc2cn(-c3ccccc3)c(NC(=O)c3ccc4c(-c5cnn(C)c5)c3OC(=O)/C=C\C(=O)O4)n2)CC1.
What is the InChIKey of (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide?
The InChIKey is NNPOMBZNGZUCNJ-YPKPFQOOSA-N. The full InChI is InChI=1S/C33H33N7O6/c1-37-15-17-39(18-16-37)27(41)10-6-7-23-21-40(24-8-4-3-5-9-24)33(35-23)36-32(44)25-11-12-26-30(22-19-34-38(2)20-22)31(25)46-29(43)14-13-28(42)45-26/h3-5,8-9,11-14,19-21H,6-7,10,15-18H2,1-2H3,(H,35,36,44)/b14-13-.
What are the key properties of (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide?
(4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide has a molecular weight of 623.67 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1-phenylimidazol-2-yl]-12-(1-methylpyrazol-4-yl)-3,6-dioxo-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-9-carboxamide is sourced from PubChem (CID 156717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).