1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

C27H30N4O6 — CID 11634821

IUPAC1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-20-13-10-16-28-17-20)22(23(30-31)19-11-6-4-7-12-19)26(33)35-18(2)36-27(34)37-21-14-8-5-9-15-21/h4,6-7,10-13,16-18,21,29H,3,5,8-9,14-15H2,1-2H3
InChIKeyHNNZQQFMPNJBMD-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.06
Rot. Bonds8

About 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (PubChem CID 11634821) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
PubChem CID11634821
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-20-13-10-16-28-17-20)22(23(30-31)19-11-6-4-7-12-19)26(33)35-18(2)36-27(34)37-21-14-8-5-9-15-21/h4,6-7,10-13,16-18,21,29H,3,5,8-9,14-15H2,1-2H3
InChIKeyHNNZQQFMPNJBMD-UHFFFAOYSA-N
XLogP5.06
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate (CID 11634821) is 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
The InChIKey is HNNZQQFMPNJBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-20-13-10-16-28-17-20)22(23(30-31)19-11-6-4-7-12-19)26(33)35-18(2)36-27(34)37-21-14-8-5-9-15-21/h4,6-7,10-13,16-18,21,29H,3,5,8-9,14-15H2,1-2H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate is sourced from PubChem (CID 11634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).