(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one

C30H36N8O2 — CID 138500072

IUPAC(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIInChI=1S/C30H36N8O2/c1-35(2)13-4-6-28(39)36-14-8-21(9-15-36)17-29(40)37-16-10-22(20-37)26-18-24-23(7-12-31-30(24)34-26)25-19-33-38-27(25)5-3-11-32-38/h3-7,11-12,18-19,21-22H,8-10,13-17,20H2,1-2H3,(H,31,34)/b6-4+
InChIKeyZDUPHHYECRNJFI-GQCTYLIASA-N
MW540.67 g/mol
LogP3.34
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 138500072) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
PubChem CID138500072
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIInChI=1S/C30H36N8O2/c1-35(2)13-4-6-28(39)36-14-8-21(9-15-36)17-29(40)37-16-10-22(20-37)26-18-24-23(7-12-31-30(24)34-26)25-19-33-38-27(25)5-3-11-32-38/h3-7,11-12,18-19,21-22H,8-10,13-17,20H2,1-2H3,(H,31,34)/b6-4+
InChIKeyZDUPHHYECRNJFI-GQCTYLIASA-N
XLogP3.34
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one (CID 138500072) is (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(CC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is ZDUPHHYECRNJFI-GQCTYLIASA-N. The full InChI is InChI=1S/C30H36N8O2/c1-35(2)13-4-6-28(39)36-14-8-21(9-15-36)17-29(40)37-16-10-22(20-37)26-18-24-23(7-12-31-30(24)34-26)25-19-33-38-27(25)5-3-11-32-38/h3-7,11-12,18-19,21-22H,8-10,13-17,20H2,1-2H3,(H,31,34)/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 540.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138500072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).