methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate

C26H20Cl2N6O4 — CID 46221421

IUPACmethyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)nn1
InChIInChI=1S/C26H20Cl2N6O4/c1-32-25(37)34(19-10-17(27)9-18(28)11-19)24(36)26(32)14-33(22-8-7-21(30-31-22)23(35)38-2)13-20(26)16-5-3-15(12-29)4-6-16/h3-11,20H,13-14H2,1-2H3/t20-,26+/m0/s1
InChIKeyVSEBCXVVSLGYGN-RXFWQSSRSA-N
MW551.39 g/mol
LogP3.88
Rot. Bonds4

About methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate

methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate (PubChem CID 46221421) has the molecular formula C26H20Cl2N6O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate
PubChem CID46221421
Molecular FormulaC26H20Cl2N6O4
Molecular Weight551.39 g/mol
Exact Mass550.09
IUPAC Namemethyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)nn1
InChIInChI=1S/C26H20Cl2N6O4/c1-32-25(37)34(19-10-17(27)9-18(28)11-19)24(36)26(32)14-33(22-8-7-21(30-31-22)23(35)38-2)13-20(26)16-5-3-15(12-29)4-6-16/h3-11,20H,13-14H2,1-2H3/t20-,26+/m0/s1
InChIKeyVSEBCXVVSLGYGN-RXFWQSSRSA-N
XLogP3.88
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate (CID 46221421) is methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)nn1.
What is the InChIKey of methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate?
The InChIKey is VSEBCXVVSLGYGN-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H20Cl2N6O4/c1-32-25(37)34(19-10-17(27)9-18(28)11-19)24(36)26(32)14-33(22-8-7-21(30-31-22)23(35)38-2)13-20(26)16-5-3-15(12-29)4-6-16/h3-11,20H,13-14H2,1-2H3/t20-,26+/m0/s1.
What are the key properties of methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate?
methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate has a molecular weight of 551.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 46221421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).