3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid

C23H27ClN6O6 — CID 156534224

IUPAC3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1
InChIInChI=1S/C23H27ClN6O6/c24-19-18(11-25-29-20(19)31)30-9-8-17(12-30)36-23(35)28-15-6-4-14(5-7-15)26-22(34)27-16-3-1-2-13(10-16)21(32)33/h1-3,10-11,14-15,17H,4-9,12H2,(H,28,35)(H,29,31)(H,32,33)(H2,26,27,34)
InChIKeyUROMNKBYICXZFJ-UHFFFAOYSA-N
MW518.96 g/mol
LogP2.56
Rot. Bonds6

About 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid

3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid (PubChem CID 156534224) has the molecular formula C23H27ClN6O6 and a molecular weight of 518.96 g/mol. Its IUPAC name is 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
PubChem CID156534224
Molecular FormulaC23H27ClN6O6
Molecular Weight518.96 g/mol
Exact Mass518.17
IUPAC Name3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1
InChIInChI=1S/C23H27ClN6O6/c24-19-18(11-25-29-20(19)31)30-9-8-17(12-30)36-23(35)28-15-6-4-14(5-7-15)26-22(34)27-16-3-1-2-13(10-16)21(32)33/h1-3,10-11,14-15,17H,4-9,12H2,(H,28,35)(H,29,31)(H,32,33)(H2,26,27,34)
InChIKeyUROMNKBYICXZFJ-UHFFFAOYSA-N
XLogP2.56
TPSA165.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid (CID 156534224) is 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1.
What is the InChIKey of 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid?
The InChIKey is UROMNKBYICXZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O6/c24-19-18(11-25-29-20(19)31)30-9-8-17(12-30)36-23(35)28-15-6-4-14(5-7-15)26-22(34)27-16-3-1-2-13(10-16)21(32)33/h1-3,10-11,14-15,17H,4-9,12H2,(H,28,35)(H,29,31)(H,32,33)(H2,26,27,34).
What are the key properties of 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid?
3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid has a molecular weight of 518.96 g/mol, XLogP of 2.56, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 156534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).