(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

C35H37N7O6 — CID 156717883

IUPAC(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
SMILESCN(C)C1CCN(C(=O)CCCc2cn(-c3ccccc3)c(NC(=O)c3ccc4c(-c5cnn(C)c5)c3OC(=O)/C=C\C(=O)O4)n2)CC1
InChIInChI=1S/C35H37N7O6/c1-39(2)25-16-18-41(19-17-25)29(43)11-7-8-24-22-42(26-9-5-4-6-10-26)35(37-24)38-34(46)27-12-13-28-32(23-20-36-40(3)21-23)33(27)48-31(45)15-14-30(44)47-28/h4-6,9-10,12-15,20-22,25H,7-8,11,16-19H2,1-3H3,(H,37,38,46)/b15-14-
InChIKeyNRAWDBZFASSCTB-PFONDFGASA-N
MW651.72 g/mol
LogP3.78
Rot. Bonds9

About (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

(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 (PubChem CID 156717883) has the molecular formula C35H37N7O6 and a molecular weight of 651.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156717883
Molecular FormulaC35H37N7O6
Molecular Weight651.72 g/mol
Exact Mass651.28
IUPAC Name(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
SMILESCN(C)C1CCN(C(=O)CCCc2cn(-c3ccccc3)c(NC(=O)c3ccc4c(-c5cnn(C)c5)c3OC(=O)/C=C\C(=O)O4)n2)CC1
InChIInChI=1S/C35H37N7O6/c1-39(2)25-16-18-41(19-17-25)29(43)11-7-8-24-22-42(26-9-5-4-6-10-26)35(37-24)38-34(46)27-12-13-28-32(23-20-36-40(3)21-23)33(27)48-31(45)15-14-30(44)47-28/h4-6,9-10,12-15,20-22,25H,7-8,11,16-19H2,1-3H3,(H,37,38,46)/b15-14-
InChIKeyNRAWDBZFASSCTB-PFONDFGASA-N
XLogP3.78
TPSA140.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 53.78
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-(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 with MolForge

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Related Compounds

(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
N-[4-(7-hydroxy-4-oxoheptyl)-1-phenylimidazol-2-yl]-3-(1-methylpyrazol-4-yl)benzamide
CID 167602229
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
4-amino-1-[4-(dimethylamino)piperidin-1-yl]-4-phenylbutan-1-one
CID 63323897
N-[3-[4-(N-methylanilino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 136578286
1-(1-methylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 68748254
4-(dimethylamino)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidine-1-carboxamide
CID 167854454
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
N-methyl-N-phenyl-5-[1-(4-pyridin-2-ylbutanoyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 92607650
[(3R)-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]-naphthalen-1-ylmethanone
CID 97345988
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]naphthalene-1-carboxamide
CID 154576814
1-[4-(dimethylamino)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 110483853

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1CCN(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-(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?
The InChIKey is NRAWDBZFASSCTB-PFONDFGASA-N. The full InChI is InChI=1S/C35H37N7O6/c1-39(2)25-16-18-41(19-17-25)29(43)11-7-8-24-22-42(26-9-5-4-6-10-26)35(37-24)38-34(46)27-12-13-28-32(23-20-36-40(3)21-23)33(27)48-31(45)15-14-30(44)47-28/h4-6,9-10,12-15,20-22,25H,7-8,11,16-19H2,1-3H3,(H,37,38,46)/b15-14-.
What are the key properties of (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?
(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 has a molecular weight of 651.72 g/mol, XLogP of 3.78, 9 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-(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 is sourced from PubChem (CID 156717883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).