(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide

C32H28N6O3 — CID 136610482

IUPAC(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide
SMILES[H]/N=C1\C#CCNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/CNC2CC2)c1
InChIInChI=1S/C32H28N6O3/c33-28-11-5-20-35-31-30(28)37(24-15-17-27(18-16-24)41-26-9-2-1-3-10-26)32(40)38(31)25-8-4-7-23(21-25)36-29(39)12-6-19-34-22-13-14-22/h1-4,6-10,12,15-18,21-22,33-35H,13-14,19-20H2,(H,36,39)/b12-6+,33-28+
InChIKeyKARFMDIXVGYZDR-RMCWHMDNSA-N
MW544.62 g/mol
LogP4.46
Rot. Bonds9

About (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide

(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide (PubChem CID 136610482) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide
PubChem CID136610482
Molecular FormulaC32H28N6O3
Molecular Weight544.62 g/mol
Exact Mass544.22
IUPAC Name(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide
SMILES[H]/N=C1\C#CCNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/CNC2CC2)c1
InChIInChI=1S/C32H28N6O3/c33-28-11-5-20-35-31-30(28)37(24-15-17-27(18-16-24)41-26-9-2-1-3-10-26)32(40)38(31)25-8-4-7-23(21-25)36-29(39)12-6-19-34-22-13-14-22/h1-4,6-10,12,15-18,21-22,33-35H,13-14,19-20H2,(H,36,39)/b12-6+,33-28+
InChIKeyKARFMDIXVGYZDR-RMCWHMDNSA-N
XLogP4.46
TPSA113.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide (CID 136610482) is (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide is [H]/N=C1\C#CCNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/CNC2CC2)c1.
What is the InChIKey of (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide?
The InChIKey is KARFMDIXVGYZDR-RMCWHMDNSA-N. The full InChI is InChI=1S/C32H28N6O3/c33-28-11-5-20-35-31-30(28)37(24-15-17-27(18-16-24)41-26-9-2-1-3-10-26)32(40)38(31)25-8-4-7-23(21-25)36-29(39)12-6-19-34-22-13-14-22/h1-4,6-10,12,15-18,21-22,33-35H,13-14,19-20H2,(H,36,39)/b12-6+,33-28+.
What are the key properties of (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide?
(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide has a molecular weight of 544.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide is sourced from PubChem (CID 136610482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).