4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one

C29H36N6O3 — CID 146011610

IUPAC4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C)C/C=C/C(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1
InChIInChI=1S/C29H36N6O3/c1-33(2)16-6-9-25(36)34-17-14-21(15-18-34)35-19-24(26-27(35)29(37)32-31-28(26)30)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,19,21,26-28,31H,14-18,30H2,1-2H3,(H,32,37)/b9-6+
InChIKeyGLDMHSQTAKBFFP-RMKNXTFCSA-N
MW516.65 g/mol
LogP2.15
Rot. Bonds7

About 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 146011610) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID146011610
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C)C/C=C/C(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1
InChIInChI=1S/C29H36N6O3/c1-33(2)16-6-9-25(36)34-17-14-21(15-18-34)35-19-24(26-27(35)29(37)32-31-28(26)30)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,19,21,26-28,31H,14-18,30H2,1-2H3,(H,32,37)/b9-6+
InChIKeyGLDMHSQTAKBFFP-RMKNXTFCSA-N
XLogP2.15
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (CID 146011610) is 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is CN(C)C/C=C/C(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1.
What is the InChIKey of 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is GLDMHSQTAKBFFP-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-33(2)16-6-9-25(36)34-17-14-21(15-18-34)35-19-24(26-27(35)29(37)32-31-28(26)30)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,19,21,26-28,31H,14-18,30H2,1-2H3,(H,32,37)/b9-6+.
What are the key properties of 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 516.65 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 146011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).