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

C26H28ClN5O3 — CID 146011636

IUPAC4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4Cl)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C26H28ClN5O3/c1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-12,15,17,23-25,29H,1,5-6,13-14,28H2,(H,30,34)/t17-,23?,24?,25?/m1/s1
InChIKeyVKNQVDKJCNVGJL-LQHVSJJTSA-N
MW494.00 g/mol
LogP2.87
Rot. Bonds5

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

4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 146011636) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID146011636
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4Cl)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C26H28ClN5O3/c1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-12,15,17,23-25,29H,1,5-6,13-14,28H2,(H,30,34)/t17-,23?,24?,25?/m1/s1
InChIKeyVKNQVDKJCNVGJL-LQHVSJJTSA-N
XLogP2.87
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.87
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-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one (CID 146011636) is 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](N2C=C(c3ccc(Oc4ccccc4Cl)cc3)C3C(N)NNC(=O)C32)C1.
What is the InChIKey of 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is VKNQVDKJCNVGJL-LQHVSJJTSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-12,15,17,23-25,29H,1,5-6,13-14,28H2,(H,30,34)/t17-,23?,24?,25?/m1/s1.
What are the key properties of 4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 494.00 g/mol, XLogP of 2.87, 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-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 146011636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).