4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate

C31H41Cl2N7O8 — CID 162205547

IUPAC4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)(CC1)C2.O=c1c(Cl)c(N2CC[C@@H](O)C2)cnn1C1CCCCO1
InChIInChI=1S/C18H23ClN4O5.C13H18ClN3O3/c1-27-15(25)17-3-5-18(10-17,6-4-17)21-16(26)28-11-2-7-23(9-11)12-8-20-22-14(24)13(12)19;14-12-10(16-5-4-9(18)8-16)7-15-17(13(12)19)11-3-1-2-6-20-11/h8,11H,2-7,9-10H2,1H3,(H,21,26)(H,22,24);7,9,11,18H,1-6,8H2/t11-,17?,18?;9-,11?/m11/s1
InChIKeyZSDIXDQMLKDDPA-CARFHRCRSA-N
MW710.62 g/mol
LogP2.77
Rot. Bonds6

About 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate

4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 162205547) has the molecular formula C31H41Cl2N7O8 and a molecular weight of 710.62 g/mol. Its IUPAC name is 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID162205547
Molecular FormulaC31H41Cl2N7O8
Molecular Weight710.62 g/mol
Exact Mass709.24
IUPAC Name4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)(CC1)C2.O=c1c(Cl)c(N2CC[C@@H](O)C2)cnn1C1CCCCO1
InChIInChI=1S/C18H23ClN4O5.C13H18ClN3O3/c1-27-15(25)17-3-5-18(10-17,6-4-17)21-16(26)28-11-2-7-23(9-11)12-8-20-22-14(24)13(12)19;14-12-10(16-5-4-9(18)8-16)7-15-17(13(12)19)11-3-1-2-6-20-11/h8,11H,2-7,9-10H2,1H3,(H,21,26)(H,22,24);7,9,11,18H,1-6,8H2/t11-,17?,18?;9-,11?/m11/s1
InChIKeyZSDIXDQMLKDDPA-CARFHRCRSA-N
XLogP2.77
TPSA181.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 156563150
4-chloro-5-(4-hydroxypiperidin-1-yl)-2-(oxan-2-yl)pyridazin-3-one
CID 138472198
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
CID 156563079
5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
CID 164761669
[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
CID 156534230
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
CID 156750105
[(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-(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-chloro-5-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 10610335
3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
CID 156534224
[(3R)-1-(5-methoxy-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(4,4-difluorocyclohexyl)carbamate
CID 156563152

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate (CID 162205547) is 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(NC(=O)O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)(CC1)C2.O=c1c(Cl)c(N2CC[C@@H](O)C2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ZSDIXDQMLKDDPA-CARFHRCRSA-N. The full InChI is InChI=1S/C18H23ClN4O5.C13H18ClN3O3/c1-27-15(25)17-3-5-18(10-17,6-4-17)21-16(26)28-11-2-7-23(9-11)12-8-20-22-14(24)13(12)19;14-12-10(16-5-4-9(18)8-16)7-15-17(13(12)19)11-3-1-2-6-20-11/h8,11H,2-7,9-10H2,1H3,(H,21,26)(H,22,24);7,9,11,18H,1-6,8H2/t11-,17?,18?;9-,11?/m11/s1.
What are the key properties of 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 710.62 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(oxan-2-yl)pyridazin-3-one;methyl 4-[[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 162205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).