1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate

C31H32N4O6 — CID 11570346

IUPAC1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C31H32N4O6/c1-3-35-29(36)28(33-25-19-32-18-22-14-10-11-17-24(22)25)26(27(34-35)21-12-6-4-7-13-21)30(37)39-20(2)40-31(38)41-23-15-8-5-9-16-23/h4,6-7,10-14,17-20,23,33H,3,5,8-9,15-16H2,1-2H3
InChIKeyPJDZQOIYQQRWJD-UHFFFAOYSA-N
MW556.62 g/mol
LogP6.21
Rot. Bonds8

About 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate (PubChem CID 11570346) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
PubChem CID11570346
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C31H32N4O6/c1-3-35-29(36)28(33-25-19-32-18-22-14-10-11-17-24(22)25)26(27(34-35)21-12-6-4-7-13-21)30(37)39-20(2)40-31(38)41-23-15-8-5-9-16-23/h4,6-7,10-14,17-20,23,33H,3,5,8-9,15-16H2,1-2H3
InChIKeyPJDZQOIYQQRWJD-UHFFFAOYSA-N
XLogP6.21
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.21
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-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate (CID 11570346) is 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OC(C)OC(=O)OC2CCCCC2)c(Nc2cncc3ccccc23)c1=O.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate?
The InChIKey is PJDZQOIYQQRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-3-35-29(36)28(33-25-19-32-18-22-14-10-11-17-24(22)25)26(27(34-35)21-12-6-4-7-13-21)30(37)39-20(2)40-31(38)41-23-15-8-5-9-16-23/h4,6-7,10-14,17-20,23,33H,3,5,8-9,15-16H2,1-2H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 6.21, 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-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 11570346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).