4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one

C26H29N5O3 — CID 146011576

IUPAC4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1
InChIInChI=1S/C26H29N5O3/c1-2-22(32)30-14-12-18(13-15-30)31-16-21(23-24(31)26(33)29-28-25(23)27)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,16,18,23-25,28H,1,12-15,27H2,(H,29,33)
InChIKeyZVSWRGZOOITREX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.22
Rot. Bonds5

About 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 146011576) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID146011576
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1
InChIInChI=1S/C26H29N5O3/c1-2-22(32)30-14-12-18(13-15-30)31-16-21(23-24(31)26(33)29-28-25(23)27)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,16,18,23-25,28H,1,12-15,27H2,(H,29,33)
InChIKeyZVSWRGZOOITREX-UHFFFAOYSA-N
XLogP2.22
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (CID 146011576) is 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)CC1.
What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is ZVSWRGZOOITREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-22(32)30-14-12-18(13-15-30)31-16-21(23-24(31)26(33)29-28-25(23)27)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,16,18,23-25,28H,1,12-15,27H2,(H,29,33).
What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 146011576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).