3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

C26H28N6O3 — CID 146011590

IUPAC3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C26H28N6O3/c27-13-12-22(33)31-14-4-5-18(15-31)32-16-21(23-24(32)26(34)30-29-25(23)28)17-8-10-20(11-9-17)35-19-6-2-1-3-7-19/h1-3,6-11,16,18,23-25,29H,4-5,12,14-15,28H2,(H,30,34)/t18-,23?,24?,25?/m1/s1
InChIKeyORCGEWCQSWGSHN-SUISJWRUSA-N
MW472.55 g/mol
LogP1.94
Rot. Bonds5

About 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 146011590) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID146011590
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C26H28N6O3/c27-13-12-22(33)31-14-4-5-18(15-31)32-16-21(23-24(32)26(34)30-29-25(23)28)17-8-10-20(11-9-17)35-19-6-2-1-3-7-19/h1-3,6-11,16,18,23-25,29H,4-5,12,14-15,28H2,(H,30,34)/t18-,23?,24?,25?/m1/s1
InChIKeyORCGEWCQSWGSHN-SUISJWRUSA-N
XLogP1.94
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 146011590) is 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4)cc3)C3C(N)NNC(=O)C32)C1.
What is the InChIKey of 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ORCGEWCQSWGSHN-SUISJWRUSA-N. The full InChI is InChI=1S/C26H28N6O3/c27-13-12-22(33)31-14-4-5-18(15-31)32-16-21(23-24(32)26(34)30-29-25(23)28)17-8-10-20(11-9-17)35-19-6-2-1-3-7-19/h1-3,6-11,16,18,23-25,29H,4-5,12,14-15,28H2,(H,30,34)/t18-,23?,24?,25?/m1/s1.
What are the key properties of 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 472.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 146011590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).