(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine

C30H45N7 — CID 176538162

IUPAC(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine
SMILESC=C(N=CC(=C=CC)N1CCNCC1)NC1=NC#CC2=C(N1)/C(=C(/NC)C(C)CC)C(C(C)CC)CC2
InChIInChI=1S/C30H45N7/c1-8-11-25(37-18-16-32-17-19-37)20-34-23(6)35-30-33-15-14-24-12-13-26(21(4)9-2)27(29(24)36-30)28(31-7)22(5)10-3/h8,20-22,26,31-32H,6,9-10,12-13,16-19H2,1-5,7H3,(H2,33,35,36)/b28-27+,34-20?
InChIKeyMZQJCWPIXYVHES-GCDRMFCKSA-N
MW503.74 g/mol
LogP4.23
Rot. Bonds9

About (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine

(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine (PubChem CID 176538162) has the molecular formula C30H45N7 and a molecular weight of 503.74 g/mol. Its IUPAC name is (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine.

Molecular Properties

Compound Name(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine
PubChem CID176538162
Molecular FormulaC30H45N7
Molecular Weight503.74 g/mol
Exact Mass503.37
IUPAC Name(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine
SMILESC=C(N=CC(=C=CC)N1CCNCC1)NC1=NC#CC2=C(N1)/C(=C(/NC)C(C)CC)C(C(C)CC)CC2
InChIInChI=1S/C30H45N7/c1-8-11-25(37-18-16-32-17-19-37)20-34-23(6)35-30-33-15-14-24-12-13-26(21(4)9-2)27(29(24)36-30)28(31-7)22(5)10-3/h8,20-22,26,31-32H,6,9-10,12-13,16-19H2,1-5,7H3,(H2,33,35,36)/b28-27+,34-20?
InChIKeyMZQJCWPIXYVHES-GCDRMFCKSA-N
XLogP4.23
TPSA76.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine?
The IUPAC name of (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine (CID 176538162) is (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine.
What is the SMILES notation for (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine?
The canonical SMILES for (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine is C=C(N=CC(=C=CC)N1CCNCC1)NC1=NC#CC2=C(N1)/C(=C(/NC)C(C)CC)C(C(C)CC)CC2.
What is the InChIKey of (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine?
The InChIKey is MZQJCWPIXYVHES-GCDRMFCKSA-N. The full InChI is InChI=1S/C30H45N7/c1-8-11-25(37-18-16-32-17-19-37)20-34-23(6)35-30-33-15-14-24-12-13-26(21(4)9-2)27(29(24)36-30)28(31-7)22(5)10-3/h8,20-22,26,31-32H,6,9-10,12-13,16-19H2,1-5,7H3,(H2,33,35,36)/b28-27+,34-20?.
What are the key properties of (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine?
(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine has a molecular weight of 503.74 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine is sourced from PubChem (CID 176538162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).