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

C16H22ClN5O5 — CID 156534230

IUPAC[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1
InChIInChI=1S/C16H22ClN5O5/c17-13-12(7-18-21-14(13)23)22-6-5-11(8-22)27-16(26)20-10-3-1-9(2-4-10)19-15(24)25/h7,9-11,19H,1-6,8H2,(H,20,26)(H,21,23)(H,24,25)
InChIKeyIVWHPVLVTKHUPI-UHFFFAOYSA-N
MW399.84 g/mol
LogP1.31
Rot. Bonds4

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

[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 156534230) has the molecular formula C16H22ClN5O5 and a molecular weight of 399.84 g/mol. Its IUPAC name is [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID156534230
Molecular FormulaC16H22ClN5O5
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1
InChIInChI=1S/C16H22ClN5O5/c17-13-12(7-18-21-14(13)23)22-6-5-11(8-22)27-16(26)20-10-3-1-9(2-4-10)19-15(24)25/h7,9-11,19H,1-6,8H2,(H,20,26)(H,21,23)(H,24,25)
InChIKeyIVWHPVLVTKHUPI-UHFFFAOYSA-N
XLogP1.31
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(3-aminocyclobutyl)carbamate
CID 156563066
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
CID 160796904
[4-(cyclopropylcarbamoyl)cyclohexyl] N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 162453447
3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
CID 156534224
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate
CID 156563255
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 156563150
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-cyanocyclopentyl]carbamate
CID 156563402
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
CID 156563079
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
CID 156750105
[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate
CID 156563152
[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid
CID 156534170

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid (CID 156534230) is [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(NC(=O)OC2CCN(c3cn[nH]c(=O)c3Cl)C2)CC1.
What is the InChIKey of [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is IVWHPVLVTKHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O5/c17-13-12(7-18-21-14(13)23)22-6-5-11(8-22)27-16(26)20-10-3-1-9(2-4-10)19-15(24)25/h7,9-11,19H,1-6,8H2,(H,20,26)(H,21,23)(H,24,25).
What are the key properties of [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid?
[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 399.84 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 156534230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).